(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide

C19H22FN3O — CID 94078516

IUPAC(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide
SMILESCc1cc(F)ccc1NC(=O)N1CCCCC[C@H]1c1ccncc1
InChIInChI=1S/C19H22FN3O/c1-14-13-16(20)6-7-17(14)22-19(24)23-12-4-2-3-5-18(23)15-8-10-21-11-9-15/h6-11,13,18H,2-5,12H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyGBCRSKGYZFOHFJ-SFHVURJKSA-N
MW327.40 g/mol
LogP4.68
Rot. Bonds2

About (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide

(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide (PubChem CID 94078516) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide
PubChem CID94078516
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide
SMILESCc1cc(F)ccc1NC(=O)N1CCCCC[C@H]1c1ccncc1
InChIInChI=1S/C19H22FN3O/c1-14-13-16(20)6-7-17(14)22-19(24)23-12-4-2-3-5-18(23)15-8-10-21-11-9-15/h6-11,13,18H,2-5,12H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyGBCRSKGYZFOHFJ-SFHVURJKSA-N
XLogP4.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyano-4-fluorophenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 78896587
(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076835
(2R)-N-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 124619097
(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
CID 86994028
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 166209944
(2R)-N-naphthalen-1-yl-2-pyridin-4-ylpiperidine-1-carboxamide
CID 929734
(2S)-N-(6-methoxypyridazin-3-yl)-2-pyridin-4-ylazepane-1-carboxamide
CID 99794040
(2S)-N-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 94796932
(2R)-N-(2,5-diethylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 124731980
tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 71914636

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide?
The IUPAC name of (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide (CID 94078516) is (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide?
The canonical SMILES for (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide is Cc1cc(F)ccc1NC(=O)N1CCCCC[C@H]1c1ccncc1.
What is the InChIKey of (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide?
The InChIKey is GBCRSKGYZFOHFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-14-13-16(20)6-7-17(14)22-19(24)23-12-4-2-3-5-18(23)15-8-10-21-11-9-15/h6-11,13,18H,2-5,12H2,1H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide?
(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide has a molecular weight of 327.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide is sourced from PubChem (CID 94078516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).