2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C19H20F5N5O3S — CID 146525840

IUPAC2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCCC1(F)F
InChIInChI=1S/C19H20F5N5O3S/c1-11-10-29(6-2-4-18(11,20)21)16-14(7-12(9-27-16)19(22,23)24)17(30)28-13-3-5-26-15(8-13)33(25,31)32/h3,5,7-9,11H,2,4,6,10H2,1H3,(H2,25,31,32)(H,26,28,30)
InChIKeyJAUAAXQKUATOPD-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.27
Rot. Bonds4

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

2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525840) has the molecular formula C19H20F5N5O3S and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525840
Molecular FormulaC19H20F5N5O3S
Molecular Weight493.46 g/mol
Exact Mass493.12
IUPAC Name2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCCC1(F)F
InChIInChI=1S/C19H20F5N5O3S/c1-11-10-29(6-2-4-18(11,20)21)16-14(7-12(9-27-16)19(22,23)24)17(30)28-13-3-5-26-15(8-13)33(25,31)32/h3,5,7-9,11H,2,4,6,10H2,1H3,(H2,25,31,32)(H,26,28,30)
InChIKeyJAUAAXQKUATOPD-UHFFFAOYSA-N
XLogP3.27
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.27
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
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
5-chloro-6-cyclopropyl-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525693
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525741
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525761
2-(4,4-difluoroazepan-1-yl)-5,6-dimethyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525762

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525840) is 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CC1CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCCC1(F)F.
What is the InChIKey of 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is JAUAAXQKUATOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N5O3S/c1-11-10-29(6-2-4-18(11,20)21)16-14(7-12(9-27-16)19(22,23)24)17(30)28-13-3-5-26-15(8-13)33(25,31)32/h3,5,7-9,11H,2,4,6,10H2,1H3,(H2,25,31,32)(H,26,28,30).
What are the key properties of 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 493.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-3-methylazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).