6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol

C23H29F2N3OS — CID 176694719

IUPAC6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol
SMILESCS.O=C(Nc1ccccc1)c1ccc(CC2CC2)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C22H25F2N3O.CH4S/c23-22(24)11-4-13-27(14-12-22)20-19(10-9-18(25-20)15-16-7-8-16)21(28)26-17-5-2-1-3-6-17;1-2/h1-3,5-6,9-10,16H,4,7-8,11-15H2,(H,26,28);2H,1H3
InChIKeyRJBWSXIVAYLDSJ-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.46
Rot. Bonds5

About 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol

6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol (PubChem CID 176694719) has the molecular formula C23H29F2N3OS and a molecular weight of 433.57 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol
PubChem CID176694719
Molecular FormulaC23H29F2N3OS
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol
SMILESCS.O=C(Nc1ccccc1)c1ccc(CC2CC2)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C22H25F2N3O.CH4S/c23-22(24)11-4-13-27(14-12-22)20-19(10-9-18(25-20)15-16-7-8-16)21(28)26-17-5-2-1-3-6-17;1-2/h1-3,5-6,9-10,16H,4,7-8,11-15H2,(H,26,28);2H,1H3
InChIKeyRJBWSXIVAYLDSJ-UHFFFAOYSA-N
XLogP5.46
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124179
3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
CID 169124937
methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 169124821
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146525835
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 169263975
methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 146525996
methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
CID 169264234
N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 169264411
[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate
CID 175605921

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol?
The IUPAC name of 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol (CID 176694719) is 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol.
What is the SMILES notation for 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol?
The canonical SMILES for 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol is CS.O=C(Nc1ccccc1)c1ccc(CC2CC2)nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol?
The InChIKey is RJBWSXIVAYLDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O.CH4S/c23-22(24)11-4-13-27(14-12-22)20-19(10-9-18(25-20)15-16-7-8-16)21(28)26-17-5-2-1-3-6-17;1-2/h1-3,5-6,9-10,16H,4,7-8,11-15H2,(H,26,28);2H,1H3.
What are the key properties of 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol?
6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol has a molecular weight of 433.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-phenylpyridine-3-carboxamide;methanethiol is sourced from PubChem (CID 176694719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).