(4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

C72H71F15N12O13S3 — CID 159258664

IUPAC(4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
SMILESCC1(C(=O)O)C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN
InChIInChI=1S/2C24H23F5N4O4S.C13H14F2O4S.C11H11F3N4O/c2*1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29;1-13(12(16)17)7-9(15)6-11(13)20(18,19)10-4-2-8(14)3-5-10;1-19-10-7(4-15)6-18(17-10)8-2-3-9(16-5-8)11(12,13)14/h2*4-9,12-13,17H,3,10-11,14H2,1-2H3;2-5,9,11H,6-7H2,1H3,(H,16,17);2-3,5-6H,4,15H2,1H3/t2*17-,23+;9-,11?,13?;/m110./s1
InChIKeyKWFNXDYTGXOABM-MDJDXMQPSA-N
MW1693.60 g/mol
LogP12.20
Rot. Bonds22

About (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

(4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (PubChem CID 159258664) has the molecular formula C72H71F15N12O13S3 and a molecular weight of 1693.60 g/mol. Its IUPAC name is (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name(4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
PubChem CID159258664
Molecular FormulaC72H71F15N12O13S3
Molecular Weight1693.60 g/mol
Exact Mass1692.42
IUPAC Name(4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
SMILESCC1(C(=O)O)C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN
InChIInChI=1S/2C24H23F5N4O4S.C13H14F2O4S.C11H11F3N4O/c2*1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29;1-13(12(16)17)7-9(15)6-11(13)20(18,19)10-4-2-8(14)3-5-10;1-19-10-7(4-15)6-18(17-10)8-2-3-9(16-5-8)11(12,13)14/h2*4-9,12-13,17H,3,10-11,14H2,1-2H3;2-5,9,11H,6-7H2,1H3,(H,16,17);2-3,5-6H,4,15H2,1H3/t2*17-,23+;9-,11?,13?;/m110./s1
InChIKeyKWFNXDYTGXOABM-MDJDXMQPSA-N
XLogP12.20
TPSA326.18 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.60
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine with MolForge

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Related Compounds

3-[3-chloro-1-(4-methylphenyl)pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;3-[3-chloro-1-(4-methylphenyl)pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;3-[3-chloro-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]propan-1-one;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one;1-[2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one;1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[1-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one;1-[2-(4-fluorophenyl)sulfonyl-1-methylcyclopentyl]-3-[3-methoxy-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]propan-1-one
CID 158114156
1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 158564344
CID 158695283
CID 158695283
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-imidazol-4-yl]propan-1-one;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-imidazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
CID 159457105
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
CID 160225570
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
CID 161308267

Frequently Asked Questions

What is the IUPAC name of (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The IUPAC name of (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (CID 159258664) is (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.
What is the SMILES notation for (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The canonical SMILES for (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is CC1(C(=O)O)C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN.
What is the InChIKey of (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
The InChIKey is KWFNXDYTGXOABM-MDJDXMQPSA-N. The full InChI is InChI=1S/2C24H23F5N4O4S.C13H14F2O4S.C11H11F3N4O/c2*1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29;1-13(12(16)17)7-9(15)6-11(13)20(18,19)10-4-2-8(14)3-5-10;1-19-10-7(4-15)6-18(17-10)8-2-3-9(16-5-8)11(12,13)14/h2*4-9,12-13,17H,3,10-11,14H2,1-2H3;2-5,9,11H,6-7H2,1H3,(H,16,17);2-3,5-6H,4,15H2,1H3/t2*17-,23+;9-,11?,13?;/m110./s1.
What are the key properties of (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?
(4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine has a molecular weight of 1693.60 g/mol, XLogP of 12.20, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one);[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 159258664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).