3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C45H39Cl2F10N7O7S2 — CID 158659281

IUPAC3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESNCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF5N3O3S.C11H9ClF3N3.C11H11F2NO4S/c24-22-14(12-31(30-22)18-6-2-15(3-7-18)23(27,28)29)1-10-21(33)20-11-17(26)13-32(20)36(34,35)19-8-4-16(25)5-9-19;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h2-9,12,17,20H,1,10-11,13H2;1-4,6H,5,16H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,20+;;8-,10+/m1.1/s1
InChIKeyICNWQODREYGORT-FLNNTZHBSA-N
MW1114.87 g/mol
LogP9.00
Rot. Bonds12

About 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 158659281) has the molecular formula C45H39Cl2F10N7O7S2 and a molecular weight of 1114.87 g/mol. Its IUPAC name is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID158659281
Molecular FormulaC45H39Cl2F10N7O7S2
Molecular Weight1114.87 g/mol
Exact Mass1113.16
IUPAC Name3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESNCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF5N3O3S.C11H9ClF3N3.C11H11F2NO4S/c24-22-14(12-31(30-22)18-6-2-15(3-7-18)23(27,28)29)1-10-21(33)20-11-17(26)13-32(20)36(34,35)19-8-4-16(25)5-9-19;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h2-9,12,17,20H,1,10-11,13H2;1-4,6H,5,16H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,20+;;8-,10+/m1.1/s1
InChIKeyICNWQODREYGORT-FLNNTZHBSA-N
XLogP9.00
TPSA190.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.87
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 158659281) is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.O=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is ICNWQODREYGORT-FLNNTZHBSA-N. The full InChI is InChI=1S/C23H19ClF5N3O3S.C11H9ClF3N3.C11H11F2NO4S/c24-22-14(12-31(30-22)18-6-2-15(3-7-18)23(27,28)29)1-10-21(33)20-11-17(26)13-32(20)36(34,35)19-8-4-16(25)5-9-19;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h2-9,12,17,20H,1,10-11,13H2;1-4,6H,5,16H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,20+;;8-,10+/m1.1/s1.
What are the key properties of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 1114.87 g/mol, XLogP of 9.00, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158659281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).