2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide

C27H31FN6O3S — CID 148583529

IUPAC2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)c1cc(C(C)N(C)C)n(C2CC2)n1
InChIInChI=1S/C27H31FN6O3S/c1-16(2)22-11-19(28)12-23(18-8-9-30-20(10-18)15-29)24(22)13-26(35)32-38(36,37)27-14-25(17(3)33(4)5)34(31-27)21-6-7-21/h8-12,14,16-17,21H,6-7,13H2,1-5H3,(H,32,35)
InChIKeyMZFNQQBIDOIROO-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.08
Rot. Bonds9

About 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide

2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide (PubChem CID 148583529) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide
PubChem CID148583529
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)c1cc(C(C)N(C)C)n(C2CC2)n1
InChIInChI=1S/C27H31FN6O3S/c1-16(2)22-11-19(28)12-23(18-8-9-30-20(10-18)15-29)24(22)13-26(35)32-38(36,37)27-14-25(17(3)33(4)5)34(31-27)21-6-7-21/h8-12,14,16-17,21H,6-7,13H2,1-5H3,(H,32,35)
InChIKeyMZFNQQBIDOIROO-UHFFFAOYSA-N
XLogP4.08
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide (CID 148583529) is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)c1cc(C(C)N(C)C)n(C2CC2)n1.
What is the InChIKey of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide?
The InChIKey is MZFNQQBIDOIROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-16(2)22-11-19(28)12-23(18-8-9-30-20(10-18)15-29)24(22)13-26(35)32-38(36,37)27-14-25(17(3)33(4)5)34(31-27)21-6-7-21/h8-12,14,16-17,21H,6-7,13H2,1-5H3,(H,32,35).
What are the key properties of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide?
2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide has a molecular weight of 538.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 148583529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).