(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

C23H30F2N4O — CID 89471962

IUPAC(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
SMILESN#C[C@H](Cc1ccc(C2CCN(CC(F)F)CC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H30F2N4O/c24-21(25)14-29-9-7-17(8-10-29)16-3-1-15(2-4-16)11-20(13-26)28-23(30)22-18-5-6-19(12-18)27-22/h1-4,17-22,27H,5-12,14H2,(H,28,30)/t18-,19+,20-,22-/m0/s1
InChIKeyFNTUUWOMRXZAPT-IIZPIQPGSA-N
MW416.52 g/mol
LogP2.82
Rot. Bonds7

About (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

(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 (PubChem CID 89471962) has the molecular formula C23H30F2N4O and a molecular weight of 416.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89471962
Molecular FormulaC23H30F2N4O
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(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
SMILESN#C[C@H](Cc1ccc(C2CCN(CC(F)F)CC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H30F2N4O/c24-21(25)14-29-9-7-17(8-10-29)16-3-1-15(2-4-16)11-20(13-26)28-23(30)22-18-5-6-19(12-18)27-22/h1-4,17-22,27H,5-12,14H2,(H,28,30)/t18-,19+,20-,22-/m0/s1
InChIKeyFNTUUWOMRXZAPT-IIZPIQPGSA-N
XLogP2.82
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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

(2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 11595565
(2S)-1-{[(2S,4S)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 10086451
(2S)-1-{[(2S,4R)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 44429127
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 164610837
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[1,2-dihydroindene-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184929
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-5-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184937
(2S,4R)-N-((S)-1-cyano-2-phenylethyl)-4-fluoro-4-phenylpyrrolidine-2-carboxamide
CID 46882866
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566832
(2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 72697208
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 155522247
(2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
CID 155528739
(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
CID 155565392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](Cc1ccc(C2CCN(CC(F)F)CC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is FNTUUWOMRXZAPT-IIZPIQPGSA-N. The full InChI is InChI=1S/C23H30F2N4O/c24-21(25)14-29-9-7-17(8-10-29)16-3-1-15(2-4-16)11-20(13-26)28-23(30)22-18-5-6-19(12-18)27-22/h1-4,17-22,27H,5-12,14H2,(H,28,30)/t18-,19+,20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89471962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).