2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C23H27F3N4O3S — CID 151302120

IUPAC2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(C(F)(F)F)cnc1N1CCCCCC1
InChIInChI=1S/C23H27F3N4O3S/c24-23(25,26)17-14-20(21(27-16-17)29-10-3-1-2-4-11-29)22(31)28-18-8-7-9-19(15-18)34(32,33)30-12-5-6-13-30/h7-9,14-16H,1-6,10-13H2,(H,28,31)
InChIKeyOCQJOAXQUGQBED-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.52
Rot. Bonds5

About 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 151302120) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID151302120
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(C(F)(F)F)cnc1N1CCCCCC1
InChIInChI=1S/C23H27F3N4O3S/c24-23(25,26)17-14-20(21(27-16-17)29-10-3-1-2-4-11-29)22(31)28-18-8-7-9-19(15-18)34(32,33)30-12-5-6-13-30/h7-9,14-16H,1-6,10-13H2,(H,28,31)
InChIKeyOCQJOAXQUGQBED-UHFFFAOYSA-N
XLogP4.52
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-[(3-sulfamoylphenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]azepane-4-carboxylate
CID 150043236
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087816
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
N-(3-sulfamoylphenyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
CID 150456056
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
2-(azepan-1-yl)-N-(5-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525911
2,3-dichloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 42991910
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
6-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179197
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-piperidin-1-ylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 38829121

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 151302120) is 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(C(F)(F)F)cnc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OCQJOAXQUGQBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c24-23(25,26)17-14-20(21(27-16-17)29-10-3-1-2-4-11-29)22(31)28-18-8-7-9-19(15-18)34(32,33)30-12-5-6-13-30/h7-9,14-16H,1-6,10-13H2,(H,28,31).
What are the key properties of 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 151302120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).