2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C18H20F3N5O3S — CID 146525799

IUPAC2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1
InChIInChI=1S/C18H20F3N5O3S/c19-18(20,21)12-9-14(16(24-11-12)26-7-3-1-2-4-8-26)17(27)25-13-5-6-23-15(10-13)30(22,28)29/h5-6,9-11H,1-4,7-8H2,(H2,22,28,29)(H,23,25,27)
InChIKeyPRSXLXDKZQDIFN-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.78
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525799) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525799
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1
InChIInChI=1S/C18H20F3N5O3S/c19-18(20,21)12-9-14(16(24-11-12)26-7-3-1-2-4-8-26)17(27)25-13-5-6-23-15(10-13)30(22,28)29/h5-6,9-11H,1-4,7-8H2,(H2,22,28,29)(H,23,25,27)
InChIKeyPRSXLXDKZQDIFN-UHFFFAOYSA-N
XLogP2.78
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525835
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525892
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525929
6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146526013
N-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)pyridine-3-carboxamide
CID 75201717
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 155517004
6-[(5-Fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 155546008
N-(2-aminophenyl)-6-(3,3-dimethyl-4-(phenylsulfonyl)piperazin-1-yl)nicotinamide
CID 16662808
N-[4-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56953864
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56953865
5-chloro-6-cyclopropyl-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525693

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525799) is 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PRSXLXDKZQDIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3S/c19-18(20,21)12-9-14(16(24-11-12)26-7-3-1-2-4-8-26)17(27)25-13-5-6-23-15(10-13)30(22,28)29/h5-6,9-11H,1-4,7-8H2,(H2,22,28,29)(H,23,25,27).
What are the key properties of 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).