(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H31FN4O2 — CID 90430834

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2=CCN(C3CCOC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H31FN4O2/c26-23-13-17(16-5-8-30(9-6-16)22-7-10-32-15-22)1-2-18(23)11-21(14-27)29-25(31)24-19-3-4-20(12-19)28-24/h1-2,5,13,19-22,24,28H,3-4,6-12,15H2,(H,29,31)/t19-,20+,21-,22?,24-/m0/s1
InChIKeyHPIWKFZLWFOWST-NMZQLUBISA-N
MW438.55 g/mol
LogP2.40
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430834) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430834
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2=CCN(C3CCOC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H31FN4O2/c26-23-13-17(16-5-8-30(9-6-16)22-7-10-32-15-22)1-2-18(23)11-21(14-27)29-25(31)24-19-3-4-20(12-19)28-24/h1-2,5,13,19-22,24,28H,3-4,6-12,15H2,(H,29,31)/t19-,20+,21-,22?,24-/m0/s1
InChIKeyHPIWKFZLWFOWST-NMZQLUBISA-N
XLogP2.40
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430834) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(C2=CCN(C3CCOC3)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HPIWKFZLWFOWST-NMZQLUBISA-N. The full InChI is InChI=1S/C25H31FN4O2/c26-23-13-17(16-5-8-30(9-6-16)22-7-10-32-15-22)1-2-18(23)11-21(14-27)29-25(31)24-19-3-4-20(12-19)28-24/h1-2,5,13,19-22,24,28H,3-4,6-12,15H2,(H,29,31)/t19-,20+,21-,22?,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).