(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

C45H43F10N9O9S2 — CID 161308267

About (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

(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 (PubChem CID 161308267) has the molecular formula C45H43F10N9O9S2 and a molecular weight of 1108.01 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161308267
• Molecular Formula: C45H43F10N9O9S2
• Molecular Weight: 1108.01 g/mol
• Exact Mass: 1107.25
• IUPAC Name: (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
• SMILES: COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H21F5N4O4S.C11H11F3N4O.C11H11F2NO4S/c1-36-22-14(12-31(30-22)17-5-9-21(29-11-17)23(26,27)28)2-8-20(33)19-10-16(25)13-32(19)37(34,35)18-6-3-15(24)4-7-18;1-19-10-7(4-15)6-18(17-10)8-2-3-9(16-5-8)11(12,13)14;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h3-7,9,11-12,16,19H,2,8,10,13H2,1H3;2-3,5-6H,4,15H2,1H3;1-4,8,10H,5-6H2,(H,15,16)/t16-,19+;;8-,10+/m1.1/s1
• InChIKey: VINXFHDEJYKHJL-KUDFOKTMSA-N
• XLogP: 6.50
• TPSA: 235.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.01
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CN.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (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?

The InChIKey is VINXFHDEJYKHJL-KUDFOKTMSA-N. The full InChI is InChI=1S/C23H21F5N4O4S.C11H11F3N4O.C11H11F2NO4S/c1-36-22-14(12-31(30-22)17-5-9-21(29-11-17)23(26,27)28)2-8-20(33)19-10-16(25)13-32(19)37(34,35)18-6-3-15(24)4-7-18;1-19-10-7(4-15)6-18(17-10)8-2-3-9(16-5-8)11(12,13)14;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h3-7,9,11-12,16,19H,2,8,10,13H2,1H3;2-3,5-6H,4,15H2,1H3;1-4,8,10H,5-6H2,(H,15,16)/t16-,19+;;8-,10+/m1.1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1108.01 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161308267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).