1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

C35H33F8N7O5S — CID 159042669

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (PubChem CID 159042669) has the molecular formula C35H33F8N7O5S and a molecular weight of 815.74 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
• PubChem CID: 159042669
• Molecular Formula: C35H33F8N7O5S
• Molecular Weight: 815.74 g/mol
• Exact Mass: 815.21
• IUPAC Name: 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine
• SMILES: COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN
• InChI: InChI=1S/C24H22F5N3O4S.C11H11F3N4O/c1-36-23-15(13-31(30-23)19-7-3-16(4-8-19)24(27,28)29)2-11-22(33)21-12-18(26)14-32(21)37(34,35)20-9-5-17(25)6-10-20;1-19-10-7(4-15)6-18(17-10)8-2-3-9(16-5-8)11(12,13)14/h3-10,13,18,21H,2,11-12,14H2,1H3;2-3,5-6H,4,15H2,1H3/t18-,21+;/m1./s1
• InChIKey: JWGMPCALGDXQLI-WKOQGQMTSA-N
• XLogP: 6.10
• TPSA: 147.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?

The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine (CID 159042669) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine.

What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?

The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN.

What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?

The InChIKey is JWGMPCALGDXQLI-WKOQGQMTSA-N. The full InChI is InChI=1S/C24H22F5N3O4S.C11H11F3N4O/c1-36-23-15(13-31(30-23)19-7-3-16(4-8-19)24(27,28)29)2-11-22(33)21-12-18(26)14-32(21)37(34,35)20-9-5-17(25)6-10-20;1-19-10-7(4-15)6-18(17-10)8-2-3-9(16-5-8)11(12,13)14/h3-10,13,18,21H,2,11-12,14H2,1H3;2-3,5-6H,4,15H2,1H3/t18-,21+;/m1./s1.

What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine?

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine has a molecular weight of 815.74 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 159042669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).