(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine

C47H45F8N9O7S2 — CID 158287974

About (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine

(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine (PubChem CID 158287974) has the molecular formula C47H45F8N9O7S2 and a molecular weight of 1064.05 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine.

Molecular Properties

• Compound Name: (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
• PubChem CID: 158287974
• Molecular Formula: C47H45F8N9O7S2
• Molecular Weight: 1064.05 g/mol
• Exact Mass: 1063.28
• IUPAC Name: (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
• SMILES: C[C@H]1CC[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1
• InChI: InChI=1S/C24H22F4N4O3S.C12H14FNO4S.C11H9F3N4/c1-15-2-8-21(32(15)36(34,35)19-6-4-18(25)5-7-19)22(33)9-3-16-10-11-29-20(12-16)17-13-30-23(31-14-17)24(26,27)28;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10;12-11(13,14)10-17-5-8(6-18-10)9-3-7(4-15)1-2-16-9/h4-7,10-15,21H,2-3,8-9H2,1H3;3-6,8,11H,2,7H2,1H3,(H,15,16);1-3,5-6H,4,15H2/t15-,21-;8-,11-;/m00./s1
• InChIKey: GKZZMZKYKLEBMJ-CFZNHLACSA-N
• XLogP: 7.91
• TPSA: 232.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.05
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?

The IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine (CID 158287974) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine.

What is the SMILES notation for (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?

The canonical SMILES for (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine is C[C@H]1CC[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1.

What is the InChIKey of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?

The InChIKey is GKZZMZKYKLEBMJ-CFZNHLACSA-N. The full InChI is InChI=1S/C24H22F4N4O3S.C12H14FNO4S.C11H9F3N4/c1-15-2-8-21(32(15)36(34,35)19-6-4-18(25)5-7-19)22(33)9-3-16-10-11-29-20(12-16)17-13-30-23(31-14-17)24(26,27)28;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10;12-11(13,14)10-17-5-8(6-18-10)9-3-7(4-15)1-2-16-9/h4-7,10-15,21H,2-3,8-9H2,1H3;3-6,8,11H,2,7H2,1H3,(H,15,16);1-3,5-6H,4,15H2/t15-,21-;8-,11-;/m00./s1.

What are the key properties of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?

(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine has a molecular weight of 1064.05 g/mol, XLogP of 7.91, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine is sourced from PubChem (CID 158287974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).