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1-(2,2-Difluoro-1,3-Benzodioxol-5-Yl)-N-[1-[(2R)-2,3-Dihydroxypropyl]-6-Fluoro-2-(2-Hydroxy-1,1-Dimethylethyl)-1H-Indol-5-Yl]Cyclopropanecarboxamide
CAS: 1152311-62-0 | C26H27F3N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1152311-62-0
Molecular Formula:
C26H27F3N2O6
Molecular Mass:
520.50 g/mol
Names and Synonyms:
1-(2,2-Difluoro-1,3-Benzodioxol-5-Yl)-N-[1-[(2R)-2,3-Dihydroxypropyl]-6-Fluoro-2-(2-Hydroxy-1,1-Dimethylethyl)-1H-Indol-5-Yl]Cyclopropanecarboxamide
Cyclopropanecarboxamide, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl]-
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl]cyclopropanecarboxamide
VX 661
Tezacaftor
(R)-1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
Identifiers:
SMILES:
CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChI:
InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.50 g/mol | CAS Common Chemistry |
| 520.5040000000002 g/mol | RDKit | |
| 520.182121244 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=2C=C(N(C2C=C1F)CC(O)CO)C(C)(C)CO)C3(C4=CC=C5OC(F)(F)OC5=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MJUVRTYWUMPBTR-MRXNPFEDSA-N | CAS Common Chemistry |
| Name | 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl]cyclopropanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 113.18 Ų | RDKit |
| LogP | 3.395300000000002 | RDKit |
| Molar Refractivity | 127.28710000000007 | RDKit |
