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

C24H27FN4O4S — CID 68550683

IUPACN-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)Cc2cccc(F)c2)nc1C
InChIInChI=1S/C24H27FN4O4S/c1-3-5-22(30)21-13-19(14-26)23(28-16(21)2)29(24(31)18-8-10-27-11-9-18)34(32,33)15-17-6-4-7-20(25)12-17/h4,6-7,12-13,18,27H,3,5,8-11,15H2,1-2H3
InChIKeyMUJGVEFQIGEKKA-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.25
Rot. Bonds8

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

N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 68550683) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID68550683
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC NameN-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)Cc2cccc(F)c2)nc1C
InChIInChI=1S/C24H27FN4O4S/c1-3-5-22(30)21-13-19(14-26)23(28-16(21)2)29(24(31)18-8-10-27-11-9-18)34(32,33)15-17-6-4-7-20(25)12-17/h4,6-7,12-13,18,27H,3,5,8-11,15H2,1-2H3
InChIKeyMUJGVEFQIGEKKA-UHFFFAOYSA-N
XLogP3.25
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 68550683) is N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)Cc2cccc(F)c2)nc1C.
What is the InChIKey of N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is MUJGVEFQIGEKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-3-5-22(30)21-13-19(14-26)23(28-16(21)2)29(24(31)18-8-10-27-11-9-18)34(32,33)15-17-6-4-7-20(25)12-17/h4,6-7,12-13,18,27H,3,5,8-11,15H2,1-2H3.
What are the key properties of N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 68550683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).