1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C25H29FN4O4S — CID 44610522

IUPAC1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)c(F)c3)CC2)nc1C
InChIInChI=1S/C25H29FN4O4S/c1-4-5-23(31)21-13-20(14-27)24(28-17(21)3)30-10-8-19(9-11-30)25(32)29-35(33,34)15-18-7-6-16(2)22(26)12-18/h6-7,12-13,19H,4-5,8-11,15H2,1-3H3,(H,29,32)
InChIKeyTVGWXIMBKUOORE-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.55
Rot. Bonds8

About 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 44610522) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID44610522
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)c(F)c3)CC2)nc1C
InChIInChI=1S/C25H29FN4O4S/c1-4-5-23(31)21-13-20(14-27)24(28-17(21)3)30-10-8-19(9-11-30)25(32)29-35(33,34)15-18-7-6-16(2)22(26)12-18/h6-7,12-13,19H,4-5,8-11,15H2,1-3H3,(H,29,32)
InChIKeyTVGWXIMBKUOORE-UHFFFAOYSA-N
XLogP3.55
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide
CID 44554515
Ethyl 5-cyano-2-methyl-6-[4-[(4-propan-2-ylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 11993787
Ethyl 5-cyano-6-[4-({[(4-fluorobenzyl)sulfonyl]amino}carbonyl)piperidin-1-yl]-2-methylnicotinate
CID 15983672
Ethyl 5-cyano-6-(4-{[(2,4-difluorobenzyl)sulfonyl]carbamoyl}piperidin-1-yl)-2-methylnicotinate
CID 24968874
N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 44555026
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 44608149
N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxamide
CID 44610468
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 44610518
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 44610519
N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 68550683
N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide
CID 68554177
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
CID 68556549

Frequently Asked Questions

What is the IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 44610522) is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)c(F)c3)CC2)nc1C.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is TVGWXIMBKUOORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-4-5-23(31)21-13-20(14-27)24(28-17(21)3)30-10-8-19(9-11-30)25(32)29-35(33,34)15-18-7-6-16(2)22(26)12-18/h6-7,12-13,19H,4-5,8-11,15H2,1-3H3,(H,29,32).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 44610522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).