2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide

C25H31FN4O5S — CID 148630891

IUPAC2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccn(CC(C)(C)OC)n2)ccn1
InChIInChI=1S/C25H31FN4O5S/c1-16(2)19-12-18(26)13-20(17-7-9-27-23(11-17)34-5)21(19)14-22(31)29-36(32,33)24-8-10-30(28-24)15-25(3,4)35-6/h7-13,16H,14-15H2,1-6H3,(H,29,31)
InChIKeyNICUZCFPOGKVCO-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.69
Rot. Bonds10

About 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide (PubChem CID 148630891) has the molecular formula C25H31FN4O5S and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide
PubChem CID148630891
Molecular FormulaC25H31FN4O5S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccn(CC(C)(C)OC)n2)ccn1
InChIInChI=1S/C25H31FN4O5S/c1-16(2)19-12-18(26)13-20(17-7-9-27-23(11-17)34-5)21(19)14-22(31)29-36(32,33)24-8-10-30(28-24)15-25(3,4)35-6/h7-13,16H,14-15H2,1-6H3,(H,29,31)
InChIKeyNICUZCFPOGKVCO-UHFFFAOYSA-N
XLogP3.69
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide (CID 148630891) is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccn(CC(C)(C)OC)n2)ccn1.
What is the InChIKey of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide?
The InChIKey is NICUZCFPOGKVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S/c1-16(2)19-12-18(26)13-20(17-7-9-27-23(11-17)34-5)21(19)14-22(31)29-36(32,33)24-8-10-30(28-24)15-25(3,4)35-6/h7-13,16H,14-15H2,1-6H3,(H,29,31).
What are the key properties of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide?
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide has a molecular weight of 518.61 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 148630891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).