2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

C30H32FN5O4S — CID 121251540

IUPAC2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC3Cc3ccccc3)n2)c1
InChIInChI=1S/C30H32FN5O4S/c1-20(2)19-40-25-17-22(16-23(31)18-25)27-11-10-26(30(37)35-41(38,39)28-12-13-32-34-28)29(33-27)36-14-6-9-24(36)15-21-7-4-3-5-8-21/h3-5,7-8,10-13,16-18,20,24H,6,9,14-15,19H2,1-2H3,(H,32,34)(H,35,37)
InChIKeySHNWTTWCZIPHMH-UHFFFAOYSA-N
MW577.68 g/mol
LogP4.98
Rot. Bonds10

About 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide

2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121251540) has the molecular formula C30H32FN5O4S and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121251540
Molecular FormulaC30H32FN5O4S
Molecular Weight577.68 g/mol
Exact Mass577.22
IUPAC Name2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC3Cc3ccccc3)n2)c1
InChIInChI=1S/C30H32FN5O4S/c1-20(2)19-40-25-17-22(16-23(31)18-25)27-11-10-26(30(37)35-41(38,39)28-12-13-32-34-28)29(33-27)36-14-6-9-24(36)15-21-7-4-3-5-8-21/h3-5,7-8,10-13,16-18,20,24H,6,9,14-15,19H2,1-2H3,(H,32,34)(H,35,37)
InChIKeySHNWTTWCZIPHMH-UHFFFAOYSA-N
XLogP4.98
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121251540) is 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC3Cc3ccccc3)n2)c1.
What is the InChIKey of 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is SHNWTTWCZIPHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4S/c1-20(2)19-40-25-17-22(16-23(31)18-25)27-11-10-26(30(37)35-41(38,39)28-12-13-32-34-28)29(33-27)36-14-6-9-24(36)15-21-7-4-3-5-8-21/h3-5,7-8,10-13,16-18,20,24H,6,9,14-15,19H2,1-2H3,(H,32,34)(H,35,37).
What are the key properties of 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121251540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).