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

C29H31FN6O4S — CID 121253593

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC(c4ccccn4)C3)n2)c1
InChIInChI=1S/C29H31FN6O4S/c1-19(2)18-40-23-15-21(14-22(30)16-23)26-9-8-24(29(37)35-41(38,39)27-10-12-32-34-27)28(33-26)36-13-5-6-20(17-36)25-7-3-4-11-31-25/h3-4,7-12,14-16,19-20H,5-6,13,17-18H2,1-2H3,(H,32,34)(H,35,37)
InChIKeyVLNVIRSKLACELI-UHFFFAOYSA-N
MW578.67 g/mol
LogP4.54
Rot. Bonds9

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 121253593) has the molecular formula C29H31FN6O4S and a molecular weight of 578.67 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide
PubChem CID121253593
Molecular FormulaC29H31FN6O4S
Molecular Weight578.67 g/mol
Exact Mass578.21
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC(c4ccccn4)C3)n2)c1
InChIInChI=1S/C29H31FN6O4S/c1-19(2)18-40-23-15-21(14-22(30)16-23)26-9-8-24(29(37)35-41(38,39)27-10-12-32-34-27)28(33-26)36-13-5-6-20(17-36)25-7-3-4-11-31-25/h3-4,7-12,14-16,19-20H,5-6,13,17-18H2,1-2H3,(H,32,34)(H,35,37)
InChIKeyVLNVIRSKLACELI-UHFFFAOYSA-N
XLogP4.54
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide (CID 121253593) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCCC(c4ccccn4)C3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide?
The InChIKey is VLNVIRSKLACELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4S/c1-19(2)18-40-23-15-21(14-22(30)16-23)26-9-8-24(29(37)35-41(38,39)27-10-12-32-34-27)28(33-26)36-13-5-6-20(17-36)25-7-3-4-11-31-25/h3-4,7-12,14-16,19-20H,5-6,13,17-18H2,1-2H3,(H,32,34)(H,35,37).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-(3-pyridin-2-ylpiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121253593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).