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

C44H38Cl2F10N8O7S2 — CID 159535597

IUPAC3-[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
SMILESNCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF5N4O3S.C12H12F2O4S.C10H8ClF3N4/c23-21-13(11-31(30-21)16-4-8-20(29-10-16)22(26,27)28)1-7-19(33)18-9-15(25)12-32(18)36(34,35)17-5-2-14(24)3-6-17;13-7-1-3-9(4-2-7)19(17,18)11-6-8(14)5-10(11)12(15)16;11-9-6(3-15)5-18(17-9)7-1-2-8(16-4-7)10(12,13)14/h2-6,8,10-11,15,18H,1,7,9,12H2;1-4,8,10-11H,5-6H2,(H,15,16);1-2,4-5H,3,15H2/t15-,18+;8-,10-,11?;/m11./s1
InChIKeyMDNSVEYXIYRRBR-BFBZOEDWSA-N
MW1115.86 g/mol
LogP8.58
Rot. Bonds12

About 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

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 (PubChem CID 159535597) has the molecular formula C44H38Cl2F10N8O7S2 and a molecular weight of 1115.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159535597
Molecular FormulaC44H38Cl2F10N8O7S2
Molecular Weight1115.86 g/mol
Exact Mass1114.15
IUPAC Name3-[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
SMILESNCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF5N4O3S.C12H12F2O4S.C10H8ClF3N4/c23-21-13(11-31(30-21)16-4-8-20(29-10-16)22(26,27)28)1-7-19(33)18-9-15(25)12-32(18)36(34,35)17-5-2-14(24)3-6-17;13-7-1-3-9(4-2-7)19(17,18)11-6-8(14)5-10(11)12(15)16;11-9-6(3-15)5-18(17-9)7-1-2-8(16-4-7)10(12,13)14/h2-6,8,10-11,15,18H,1,7,9,12H2;1-4,8,10-11H,5-6H2,(H,15,16);1-2,4-5H,3,15H2/t15-,18+;8-,10-,11?;/m11./s1
InChIKeyMDNSVEYXIYRRBR-BFBZOEDWSA-N
XLogP8.58
TPSA213.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.86
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

3-[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid
CID 158285087
3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 158914623
3-[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylazetidin-2-yl]propan-1-one;[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;(2S)-1-(4-fluorophenyl)sulfonylazetidine-2-carboxylic acid;methane
CID 160515636
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
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
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;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 161664075

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=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-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?
The InChIKey is MDNSVEYXIYRRBR-BFBZOEDWSA-N. The full InChI is InChI=1S/C22H18ClF5N4O3S.C12H12F2O4S.C10H8ClF3N4/c23-21-13(11-31(30-21)16-4-8-20(29-10-16)22(26,27)28)1-7-19(33)18-9-15(25)12-32(18)36(34,35)17-5-2-14(24)3-6-17;13-7-1-3-9(4-2-7)19(17,18)11-6-8(14)5-10(11)12(15)16;11-9-6(3-15)5-18(17-9)7-1-2-8(16-4-7)10(12,13)14/h2-6,8,10-11,15,18H,1,7,9,12H2;1-4,8,10-11H,5-6H2,(H,15,16);1-2,4-5H,3,15H2/t15-,18+;8-,10-,11?;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1115.86 g/mol, XLogP of 8.58, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159535597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).