(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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine

C47H51F12N7O7S2 — CID 161206261

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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine (PubChem CID 161206261) has the molecular formula C47H51F12N7O7S2 and a molecular weight of 1118.08 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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine
• PubChem CID: 161206261
• Molecular Formula: C47H51F12N7O7S2
• Molecular Weight: 1118.08 g/mol
• Exact Mass: 1117.31
• 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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine
• SMILES: NCc1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1.O=C(CCc1cc(N2CCC(C(F)(F)F)CC2)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/C24H25F6N3O3S.C12H15F4N3.C11H11F2NO4S/c25-16-1-4-19(5-2-16)37(35,36)33-14-17(26)11-22(33)23(34)6-3-18-12-21(20(27)13-31-18)32-9-7-15(8-10-32)24(28,29)30;13-10-7-18-9(6-17)5-11(10)19-3-1-8(2-4-19)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/h1-2,4-5,12-13,15,17,22H,3,6-11,14H2;5,7-8H,1-4,6,17H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,22+;;8-,10+/m1.1/s1
• InChIKey: UVQDARHXXHFRQY-SHHPWRAQSA-N
• XLogP: 7.91
• TPSA: 187.41 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	1118.08
LogP ≤ 5	7.91
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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine (CID 161206261) 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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine is NCc1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1.O=C(CCc1cc(N2CCC(C(F)(F)F)CC2)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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine?

The InChIKey is UVQDARHXXHFRQY-SHHPWRAQSA-N. The full InChI is InChI=1S/C24H25F6N3O3S.C12H15F4N3.C11H11F2NO4S/c25-16-1-4-19(5-2-16)37(35,36)33-14-17(26)11-22(33)23(34)6-3-18-12-21(20(27)13-31-18)32-9-7-15(8-10-32)24(28,29)30;13-10-7-18-9(6-17)5-11(10)19-3-1-8(2-4-19)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/h1-2,4-5,12-13,15,17,22H,3,6-11,14H2;5,7-8H,1-4,6,17H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,22+;;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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine has a molecular weight of 1118.08 g/mol, XLogP of 7.91, 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-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 161206261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).