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

C25H33FN4O2 — CID 90430828

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCCN(C3CCOC3)C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H33FN4O2/c26-23-12-16(19-2-1-8-30(14-19)22-7-9-32-15-22)3-4-17(23)10-21(13-27)29-25(31)24-18-5-6-20(11-18)28-24/h3-4,12,18-22,24,28H,1-2,5-11,14-15H2,(H,29,31)/t18-,19?,20+,21-,22?,24-/m0/s1
InChIKeyPLDLYKGVWLEKJA-DQRHXDIBSA-N
MW440.56 g/mol
LogP2.49
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-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)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430828) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-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)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430828
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCCN(C3CCOC3)C2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H33FN4O2/c26-23-12-16(19-2-1-8-30(14-19)22-7-9-32-15-22)3-4-17(23)10-21(13-27)29-25(31)24-18-5-6-20(11-18)28-24/h3-4,12,18-22,24,28H,1-2,5-11,14-15H2,(H,29,31)/t18-,19?,20+,21-,22?,24-/m0/s1
InChIKeyPLDLYKGVWLEKJA-DQRHXDIBSA-N
XLogP2.49
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-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

Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471734
(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471813
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471948
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471957
(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471958
(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471959
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471960
(1S,3S,4S,5R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471961
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471962
(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471963
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472126
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472130

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-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)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430828) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-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)piperidin-3-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)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(C2CCCN(C3CCOC3)C2)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)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PLDLYKGVWLEKJA-DQRHXDIBSA-N. The full InChI is InChI=1S/C25H33FN4O2/c26-23-12-16(19-2-1-8-30(14-19)22-7-9-32-15-22)3-4-17(23)10-21(13-27)29-25(31)24-18-5-6-20(11-18)28-24/h3-4,12,18-22,24,28H,1-2,5-11,14-15H2,(H,29,31)/t18-,19?,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)piperidin-3-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)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 2.49, 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)piperidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).