N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide

C27H33FN4O5S — CID 25204630

IUPACN-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(F)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C27H33FN4O5S/c1-2-7-24(33)21-16-22(28)26(29-23(21)17-32-13-6-10-25(32)34)31-14-11-20(12-15-31)27(35)30-38(36,37)18-19-8-4-3-5-9-19/h3-5,8-9,16,20H,2,6-7,10-15,17-18H2,1H3,(H,30,35)
InChIKeyUGCNKOKWAPCOKI-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.19
Rot. Bonds10

About N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide

N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 25204630) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID25204630
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC NameN-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(F)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C27H33FN4O5S/c1-2-7-24(33)21-16-22(28)26(29-23(21)17-32-13-6-10-25(32)34)31-14-11-20(12-15-31)27(35)30-38(36,37)18-19-8-4-3-5-9-19/h3-5,8-9,16,20H,2,6-7,10-15,17-18H2,1H3,(H,30,35)
InChIKeyUGCNKOKWAPCOKI-UHFFFAOYSA-N
XLogP3.19
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 25204630) is N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide is CCCC(=O)c1cc(F)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is UGCNKOKWAPCOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-2-7-24(33)21-16-22(28)26(29-23(21)17-32-13-6-10-25(32)34)31-14-11-20(12-15-31)27(35)30-38(36,37)18-19-8-4-3-5-9-19/h3-5,8-9,16,20H,2,6-7,10-15,17-18H2,1H3,(H,30,35).
What are the key properties of N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide?
N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).