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

C26H25FN4O5S — CID 130203266

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCc1ccccc1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C26H25FN4O5S/c1-16(2)15-35-20-13-18(12-19(27)14-20)22-9-8-21(25(32)31-37(33,34)24-10-11-28-30-24)26(29-22)36-23-7-5-4-6-17(23)3/h4-14,16H,15H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyKXBQWVZCWJYXMM-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.87
Rot. Bonds9

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

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (PubChem CID 130203266) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
PubChem CID130203266
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide
SMILESCc1ccccc1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C26H25FN4O5S/c1-16(2)15-35-20-13-18(12-19(27)14-20)22-9-8-21(25(32)31-37(33,34)24-10-11-28-30-24)26(29-22)36-23-7-5-4-6-17(23)3/h4-14,16H,15H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyKXBQWVZCWJYXMM-UHFFFAOYSA-N
XLogP4.87
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.87
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-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide (CID 130203266) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is Cc1ccccc1Oc1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1ccn[nH]1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
The InChIKey is KXBQWVZCWJYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-16(2)15-35-20-13-18(12-19(27)14-20)22-9-8-21(25(32)31-37(33,34)24-10-11-28-30-24)26(29-22)36-23-7-5-4-6-17(23)3/h4-14,16H,15H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 4.87, 9 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-(2-methylphenoxy)-N-(1H-pyrazol-5-ylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 130203266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).