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

C27H24FN5O4S — CID 121251949

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(-n3cc4ccccc4c3)n2)c1
InChIInChI=1S/C27H24FN5O4S/c1-17(2)16-37-22-12-20(11-21(28)13-22)24-8-7-23(27(34)32-38(35,36)25-9-10-29-31-25)26(30-24)33-14-18-5-3-4-6-19(18)15-33/h3-15,17H,16H2,1-2H3,(H,29,31)(H,32,34)
InChIKeyILFVLHAPTASFQX-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.71
Rot. Bonds8

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 121251949) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID121251949
Molecular FormulaC27H24FN5O4S
Molecular Weight533.59 g/mol
Exact Mass533.15
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(-n3cc4ccccc4c3)n2)c1
InChIInChI=1S/C27H24FN5O4S/c1-17(2)16-37-22-12-20(11-21(28)13-22)24-8-7-23(27(34)32-38(35,36)25-9-10-29-31-25)26(30-24)33-14-18-5-3-4-6-19(18)15-33/h3-15,17H,16H2,1-2H3,(H,29,31)(H,32,34)
InChIKeyILFVLHAPTASFQX-UHFFFAOYSA-N
XLogP4.71
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 121251949) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(-n3cc4ccccc4c3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is ILFVLHAPTASFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-17(2)16-37-22-12-20(11-21(28)13-22)24-8-7-23(27(34)32-38(35,36)25-9-10-29-31-25)26(30-24)33-14-18-5-3-4-6-19(18)15-33/h3-15,17H,16H2,1-2H3,(H,29,31)(H,32,34).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-isoindol-2-yl-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 121251949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).