1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide

C29H35FN6O5S — CID 25204009

IUPAC1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C29H35FN6O5S/c1-3-4-6-26(37)24-17-21(18-31)28(32-25(24)19-36-14-5-7-27(36)38)35-15-12-20(13-16-35)29(39)33-42(40,41)34(2)23-10-8-22(30)9-11-23/h8-11,17,20H,3-7,12-16,19H2,1-2H3,(H,33,39)
InChIKeyBKZOTQKZHCXANE-UHFFFAOYSA-N
MW598.70 g/mol
LogP3.30
Rot. Bonds11

About 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (PubChem CID 25204009) has the molecular formula C29H35FN6O5S and a molecular weight of 598.70 g/mol. Its IUPAC name is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
PubChem CID25204009
Molecular FormulaC29H35FN6O5S
Molecular Weight598.70 g/mol
Exact Mass598.24
IUPAC Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C29H35FN6O5S/c1-3-4-6-26(37)24-17-21(18-31)28(32-25(24)19-36-14-5-7-27(36)38)35-15-12-20(13-16-35)29(39)33-42(40,41)34(2)23-10-8-22(30)9-11-23/h8-11,17,20H,3-7,12-16,19H2,1-2H3,(H,33,39)
InChIKeyBKZOTQKZHCXANE-UHFFFAOYSA-N
XLogP3.30
TPSA143.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (CID 25204009) is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is CCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The InChIKey is BKZOTQKZHCXANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O5S/c1-3-4-6-26(37)24-17-21(18-31)28(32-25(24)19-36-14-5-7-27(36)38)35-15-12-20(13-16-35)29(39)33-42(40,41)34(2)23-10-8-22(30)9-11-23/h8-11,17,20H,3-7,12-16,19H2,1-2H3,(H,33,39).
What are the key properties of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).