4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C25H27F2N5O3S — CID 153427178

IUPAC4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2nccc(S(=O)(=O)c3cccc(NCc4cc(F)cc(F)c4)n3)c2C(N)=O)C(C)(C)C1
InChIInChI=1S/C25H27F2N5O3S/c1-15-12-25(2,3)32(14-15)24-22(23(28)33)19(7-8-29-24)36(34,35)21-6-4-5-20(31-21)30-13-16-9-17(26)11-18(27)10-16/h4-11,15H,12-14H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeyAFSHNEUHQINQDU-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.92
Rot. Bonds7

About 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 153427178) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID153427178
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2nccc(S(=O)(=O)c3cccc(NCc4cc(F)cc(F)c4)n3)c2C(N)=O)C(C)(C)C1
InChIInChI=1S/C25H27F2N5O3S/c1-15-12-25(2,3)32(14-15)24-22(23(28)33)19(7-8-29-24)36(34,35)21-6-4-5-20(31-21)30-13-16-9-17(26)11-18(27)10-16/h4-11,15H,12-14H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeyAFSHNEUHQINQDU-UHFFFAOYSA-N
XLogP3.92
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)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
5-(Phenylsulfonyl)-N-{1-[(6-pyrrolidin-1-ylpyridin-3-yl)carbonyl]piperidin-4-yl}-2-(trifluoromethyl)benzenesulfonamide
CID 46229390
[2-[[5-[(5-Fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 91937332
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
(Z)-5-fluoro-4-methyl-N-(5-(1-(4-(methylsulfonyl)phenyl)prop-1-en-1-yl)pyridin-2-yl)nicotinamide
CID 71010090
US11377438, Example 128
CID 146525669
US11377438, Example 47
CID 146525676

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 153427178) is 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2nccc(S(=O)(=O)c3cccc(NCc4cc(F)cc(F)c4)n3)c2C(N)=O)C(C)(C)C1.
What is the InChIKey of 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is AFSHNEUHQINQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-15-12-25(2,3)32(14-15)24-22(23(28)33)19(7-8-29-24)36(34,35)21-6-4-5-20(31-21)30-13-16-9-17(26)11-18(27)10-16/h4-11,15H,12-14H2,1-3H3,(H2,28,33)(H,30,31).
What are the key properties of 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 153427178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).