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

C31H34FN5O4S — CID 121251830

IUPAC2-(2,5-dimethyl-3-phenylpyrrolidin-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(N3C(C)CC(c4ccccc4)C3C)n2)c1
InChIInChI=1S/C31H34FN5O4S/c1-19(2)18-41-25-16-23(15-24(32)17-25)28-11-10-26(31(38)36-42(39,40)29-12-13-33-35-29)30(34-28)37-20(3)14-27(21(37)4)22-8-6-5-7-9-22/h5-13,15-17,19-21,27H,14,18H2,1-4H3,(H,33,35)(H,36,38)
InChIKeyNOFYKGJAIHFTAC-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.54
Rot. Bonds9

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

2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121251830) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121251830
Molecular FormulaC31H34FN5O4S
Molecular Weight591.71 g/mol
Exact Mass591.23
IUPAC Name2-(2,5-dimethyl-3-phenylpyrrolidin-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(N3C(C)CC(c4ccccc4)C3C)n2)c1
InChIInChI=1S/C31H34FN5O4S/c1-19(2)18-41-25-16-23(15-24(32)17-25)28-11-10-26(31(38)36-42(39,40)29-12-13-33-35-29)30(34-28)37-20(3)14-27(21(37)4)22-8-6-5-7-9-22/h5-13,15-17,19-21,27H,14,18H2,1-4H3,(H,33,35)(H,36,38)
InChIKeyNOFYKGJAIHFTAC-UHFFFAOYSA-N
XLogP5.54
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121251830) is 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2,5-dimethyl-3-phenylpyrrolidin-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(N3C(C)CC(c4ccccc4)C3C)n2)c1.
What is the InChIKey of 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is NOFYKGJAIHFTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-19(2)18-41-25-16-23(15-24(32)17-25)28-11-10-26(31(38)36-42(39,40)29-12-13-33-35-29)30(34-28)37-20(3)14-27(21(37)4)22-8-6-5-7-9-22/h5-13,15-17,19-21,27H,14,18H2,1-4H3,(H,33,35)(H,36,38).
What are the key properties of 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121251830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).