3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid

C51H49F10N7O7S2 — CID 160685245

IUPAC3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESNCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24F5N3O3S.C13H13F3N4.C12H12F2O4S/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;14-13(15,16)11-4-3-10(6-18-11)20-7-9(5-17)12(19-20)8-1-2-8;13-7-1-3-9(4-2-7)19(17,18)11-6-8(14)5-10(11)12(15)16/h4-8,10,13-15,18,21,23H,1-3,9,11-12H2;3-4,6-8H,1-2,5,17H2;1-4,8,10-11H,5-6H2,(H,15,16)/t18-,21+,23?;;8-,10-,11?/m1.1/s1
InChIKeyRORFZXZYEPOWDI-ZUYMCTPCSA-N
MW1126.11 g/mol
LogP9.82
Rot. Bonds14

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-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid

3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 160685245) has the molecular formula C51H49F10N7O7S2 and a molecular weight of 1126.11 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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid.

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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID160685245
Molecular FormulaC51H49F10N7O7S2
Molecular Weight1126.11 g/mol
Exact Mass1125.30
IUPAC Name3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESNCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24F5N3O3S.C13H13F3N4.C12H12F2O4S/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;14-13(15,16)11-4-3-10(6-18-11)20-7-9(5-17)12(19-20)8-1-2-8;13-7-1-3-9(4-2-7)19(17,18)11-6-8(14)5-10(11)12(15)16/h4-8,10,13-15,18,21,23H,1-3,9,11-12H2;3-4,6-8H,1-2,5,17H2;1-4,8,10-11H,5-6H2,(H,15,16)/t18-,21+,23?;;8-,10-,11?/m1.1/s1
InChIKeyRORFZXZYEPOWDI-ZUYMCTPCSA-N
XLogP9.82
TPSA210.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.11
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Related Compounds

3-[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 159535597
tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 160519008
3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 160586814
tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate
CID 161652615
tert-butyl N-[2-(4-fluorophenyl)sulfonylcyclopentanecarbonyl]-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]carbamate;cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclopentane-1-carboxamide
CID 162164338
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

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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 160685245) is 3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid.
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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid is NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C1CC1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.O=C(O)[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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is RORFZXZYEPOWDI-ZUYMCTPCSA-N. The full InChI is InChI=1S/C26H24F5N3O3S.C13H13F3N4.C12H12F2O4S/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;14-13(15,16)11-4-3-10(6-18-11)20-7-9(5-17)12(19-20)8-1-2-8;13-7-1-3-9(4-2-7)19(17,18)11-6-8(14)5-10(11)12(15)16/h4-8,10,13-15,18,21,23H,1-3,9,11-12H2;3-4,6-8H,1-2,5,17H2;1-4,8,10-11H,5-6H2,(H,15,16)/t18-,21+,23?;;8-,10-,11?/m1.1/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-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 1126.11 g/mol, XLogP of 9.82, 14 rotatable bonds, 2 hydrogen bond donors, and 13 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;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 160685245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).