3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one

C26H24F5N3O3S — CID 160685246

IUPAC3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one
SMILESO=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24F5N3O3S/c27-17-4-7-20(8-5-17)38(36,37)23-12-18(28)11-21(23)22(35)9-3-16-14-34(33-25(16)15-1-2-15)19-6-10-24(32-13-19)26(29,30)31/h4-8,10,13-15,18,21,23H,1-3,9,11-12H2/t18-,21+,23?/m1/s1
InChIKeyKGTCQDKBHMFYFX-PEKHJPOJSA-N
MW553.55 g/mol
LogP5.39
Rot. Bonds8

About 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one

3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one (PubChem CID 160685246) has the molecular formula C26H24F5N3O3S and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one.

Molecular Properties

Compound Name3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one
PubChem CID160685246
Molecular FormulaC26H24F5N3O3S
Molecular Weight553.55 g/mol
Exact Mass553.15
IUPAC Name3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one
SMILESO=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24F5N3O3S/c27-17-4-7-20(8-5-17)38(36,37)23-12-18(28)11-21(23)22(35)9-3-16-14-34(33-25(16)15-1-2-15)19-6-10-24(32-13-19)26(29,30)31/h4-8,10,13-15,18,21,23H,1-3,9,11-12H2/t18-,21+,23?/m1/s1
InChIKeyKGTCQDKBHMFYFX-PEKHJPOJSA-N
XLogP5.39
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one with MolForge

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Related Compounds

trans-(1R,2R)-2-pyridin-3-yl-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 76332824
US10766878, Example 31
CID 134203423
US10766878, Example 4
CID 134203530
US10766878, Example 24
CID 134203531
US10766878, Example 25
CID 134203549
US10766878, Example 20
CID 134203651
US10766878, Example 41
CID 155903588
3-[3-(Difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)pyrazol-1-yl]-2-methylpyridine
CID 10272243
3-[5-(2,5-Difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpyridine
CID 10295431
3-[5-(2,5-Difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 22745463
3-[3-(Difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)pyrazol-1-yl]pyridine
CID 22746495
3-[5-(3-Fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 69878267

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one?
The IUPAC name of 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one (CID 160685246) is 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one.
What is the SMILES notation for 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one?
The canonical SMILES for 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one is O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one?
The InChIKey is KGTCQDKBHMFYFX-PEKHJPOJSA-N. The full InChI is InChI=1S/C26H24F5N3O3S/c27-17-4-7-20(8-5-17)38(36,37)23-12-18(28)11-21(23)22(35)9-3-16-14-34(33-25(16)15-1-2-15)19-6-10-24(32-13-19)26(29,30)31/h4-8,10,13-15,18,21,23H,1-3,9,11-12H2/t18-,21+,23?/m1/s1.
What are the key properties of 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one?
3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one has a molecular weight of 553.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one is sourced from PubChem (CID 160685246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).