(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C20H19FN4O — CID 170617226

IUPAC(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3C#N)cc1-c1cncc(F)c1
InChIInChI=1S/C20H19FN4O/c1-12-2-3-17(7-19(12)14-4-16(21)10-23-9-14)24-20(26)25-11-15-6-18(25)5-13(15)8-22/h2-4,7,9-10,13,15,18H,5-6,11H2,1H3,(H,24,26)/t13-,15+,18-/m1/s1
InChIKeyLTURKCLATDPEAM-QIIPPGSGSA-N
MW350.40 g/mol
LogP3.96
Rot. Bonds2

About (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170617226) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170617226
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3C#N)cc1-c1cncc(F)c1
InChIInChI=1S/C20H19FN4O/c1-12-2-3-17(7-19(12)14-4-16(21)10-23-9-14)24-20(26)25-11-15-6-18(25)5-13(15)8-22/h2-4,7,9-10,13,15,18H,5-6,11H2,1H3,(H,24,26)/t13-,15+,18-/m1/s1
InChIKeyLTURKCLATDPEAM-QIIPPGSGSA-N
XLogP3.96
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,5R)-2-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617393
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447711
(1R,2S,5R)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617417
(1S)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617237
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide
CID 170617352
ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide
CID 170617268
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen
CID 170617459
N-[4-cyano-3-(5-fluoro-3-pyridinyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 170617302

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170617226) is (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3C#N)cc1-c1cncc(F)c1.
What is the InChIKey of (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is LTURKCLATDPEAM-QIIPPGSGSA-N. The full InChI is InChI=1S/C20H19FN4O/c1-12-2-3-17(7-19(12)14-4-16(21)10-23-9-14)24-20(26)25-11-15-6-18(25)5-13(15)8-22/h2-4,7,9-10,13,15,18H,5-6,11H2,1H3,(H,24,26)/t13-,15+,18-/m1/s1.
What are the key properties of (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 350.40 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170617226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).