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Lumacaftor
CAS: 936727-05-8 | C24H18F2N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
936727-05-8
Molecular Formula:
C24H18F2N2O5
Molecular Mass:
452.41 g/mol
Names and Synonyms:
Lumacaftor
Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-
3-[6-[[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
VRT 826809
VX 809
Lumacaftor
3-[6-[[[1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methylpyridin-2-yl]benzoic acid
Identifiers:
SMILES:
Cc1ccc(N=C(O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChI:
InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
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 | 452.41 g/mol | CAS Common Chemistry |
| 452.41300000000024 g/mol | RDKit | |
| 452.118378116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C2=NC(=CC=C2C)NC(=O)C3(C4=CC=C5OC(F)(F)OC5=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) | CAS Common Chemistry |
| InChI Key | InChIKey=UFSKUSARDNFIRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lumacaftor | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.24000000000002 Ų | RDKit |
| LogP | 5.396520000000004 | RDKit |
| Molar Refractivity | 114.65010000000005 | RDKit |
