(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine

C47H39F12N7O7S2 — CID 159668120

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine (PubChem CID 159668120) has the molecular formula C47H39F12N7O7S2 and a molecular weight of 1105.98 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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine
• PubChem CID: 159668120
• Molecular Formula: C47H39F12N7O7S2
• Molecular Weight: 1105.98 g/mol
• Exact Mass: 1105.22
• 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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine
• SMILES: NCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1)[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
• InChI: InChI=1S/C24H19F6N3O3S.C12H9F4N3.C11H11F2NO4S/c25-15-2-5-18(6-3-15)37(35,36)33-13-16(26)9-21(33)22(34)7-4-17-10-19(20(27)12-31-17)14-1-8-23(32-11-14)24(28,29)30;13-10-6-18-8(4-17)3-9(10)7-1-2-11(19-5-7)12(14,15)16;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1-3,5-6H,4,17H2;1-4,8,10H,5-6H2,(H,15,16)/t16-,21+;;8-,10+/m1.1/s1
• InChIKey: MTRDUDFYJWYSFD-RLTBTTAFSA-N
• XLogP: 8.52
• TPSA: 206.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.98
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine (CID 159668120) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine is NCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1)[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 (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine?

The InChIKey is MTRDUDFYJWYSFD-RLTBTTAFSA-N. The full InChI is InChI=1S/C24H19F6N3O3S.C12H9F4N3.C11H11F2NO4S/c25-15-2-5-18(6-3-15)37(35,36)33-13-16(26)9-21(33)22(34)7-4-17-10-19(20(27)12-31-17)14-1-8-23(32-11-14)24(28,29)30;13-10-6-18-8(4-17)3-9(10)7-1-2-11(19-5-7)12(14,15)16;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1-3,5-6H,4,17H2;1-4,8,10H,5-6H2,(H,15,16)/t16-,21+;;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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine has a molecular weight of 1105.98 g/mol, XLogP of 8.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 159668120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).