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Rimegepant
CAS: 1289023-67-1 | C28H28F2N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1289023-67-1
Molecular Formula:
C28H28F2N6O3
Molecular Mass:
534.57 g/mol
Names and Synonyms:
Rimegepant
1-Piperidinecarboxylic acid, 4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-, (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl ester
BMS 927711
Rimegepant
Nurtec ODT
Nurtec
Identifiers:
SMILES:
N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(O)nc4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChI:
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/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 | 534.57 g/mol | CAS Common Chemistry |
| 534.5670000000003 g/mol | RDKit | |
| 534.219095196 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2=NC=CC=C2C(N)C(C=3C=CC=C(F)C3F)CC1)N4CCC(N5C(=O)NC6=NC=CC=C65)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KRNAOFGYEFKHPB-ANJVHQHFSA-N | CAS Common Chemistry |
| Name | Rimegepant | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 119.39 Ų | RDKit |
| LogP | 4.902300000000005 | RDKit |
| Molar Refractivity | 137.7571999999999 | RDKit |
