2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide

C25H28F2N6O3S — CID 23027576

IUPAC2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cnc(NC2CCC(NC(=O)c3cccnc3S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIInChI=1S/C25H28F2N6O3S/c1-15-14-29-25(32-22(15)33(2)3)31-17-8-6-16(7-9-17)30-23(34)19-5-4-12-28-24(19)37(35,36)18-10-11-20(26)21(27)13-18/h4-5,10-14,16-17H,6-9H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyLYDKDYVWZVGJSN-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.51
Rot. Bonds7

About 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide

2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 23027576) has the molecular formula C25H28F2N6O3S and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
PubChem CID23027576
Molecular FormulaC25H28F2N6O3S
Molecular Weight530.60 g/mol
Exact Mass530.19
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
SMILESCc1cnc(NC2CCC(NC(=O)c3cccnc3S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIInChI=1S/C25H28F2N6O3S/c1-15-14-29-25(32-22(15)33(2)3)31-17-8-6-16(7-9-17)30-23(34)19-5-4-12-28-24(19)37(35,36)18-10-11-20(26)21(27)13-18/h4-5,10-14,16-17H,6-9H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyLYDKDYVWZVGJSN-UHFFFAOYSA-N
XLogP3.51
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
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-(1-{[6-(Dimethylamino)pyridin-3-yl]carbonyl}piperidin-4-yl)-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 46200961
5-(Phenylsulfonyl)-N-{1-[(6-pyrrolidin-1-ylpyridin-3-yl)carbonyl]piperidin-4-yl}-2-(trifluoromethyl)benzenesulfonamide
CID 46229390
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146526072
2-{[6-(acetylamino)-3-pyridinyl]sulfanyl}-N-(4-fluorophenyl)nicotinamide
CID 3713328
N-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 75201718
4-(2-ethylsulfonylanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 155523996
6-[(5-fluoro-2-pyridinyl)amino]-N-methyl-4-(2-methylsulfanylanilino)pyridine-3-carboxamide
CID 155534361
(Z)-5-fluoro-4-methyl-N-(5-(1-(4-(methylsulfonyl)phenyl)prop-1-en-1-yl)pyridin-2-yl)nicotinamide
CID 71010090

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide (CID 23027576) is 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide is Cc1cnc(NC2CCC(NC(=O)c3cccnc3S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is LYDKDYVWZVGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O3S/c1-15-14-29-25(32-22(15)33(2)3)31-17-8-6-16(7-9-17)30-23(34)19-5-4-12-28-24(19)37(35,36)18-10-11-20(26)21(27)13-18/h4-5,10-14,16-17H,6-9H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?
2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 23027576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).