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

C24H26F2N4O4S — CID 44610519

IUPAC1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIInChI=1S/C24H26F2N4O4S/c1-3-4-22(31)20-11-18(13-27)23(28-15(20)2)30-9-7-16(8-10-30)24(32)29-35(33,34)14-17-5-6-19(25)12-21(17)26/h5-6,11-12,16H,3-4,7-10,14H2,1-2H3,(H,29,32)
InChIKeyWRIBCZHOWSHAQP-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.39
Rot. Bonds8

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

1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 44610519) has the molecular formula C24H26F2N4O4S and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID44610519
Molecular FormulaC24H26F2N4O4S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIInChI=1S/C24H26F2N4O4S/c1-3-4-22(31)20-11-18(13-27)23(28-15(20)2)30-9-7-16(8-10-30)24(32)29-35(33,34)14-17-5-6-19(25)12-21(17)26/h5-6,11-12,16H,3-4,7-10,14H2,1-2H3,(H,29,32)
InChIKeyWRIBCZHOWSHAQP-UHFFFAOYSA-N
XLogP3.39
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 44610519) is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is WRIBCZHOWSHAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4S/c1-3-4-22(31)20-11-18(13-27)23(28-15(20)2)30-9-7-16(8-10-30)24(32)29-35(33,34)14-17-5-6-19(25)12-21(17)26/h5-6,11-12,16H,3-4,7-10,14H2,1-2H3,(H,29,32).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 3.39, 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-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 44610519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).