(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C24H21F7N6O4S — CID 139564017

About (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139564017) has the molecular formula C24H21F7N6O4S and a molecular weight of 622.52 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139564017
• Molecular Formula: C24H21F7N6O4S
• Molecular Weight: 622.52 g/mol
• Exact Mass: 622.12
• IUPAC Name: (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(OCC(F)(F)F)n2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H21F7N6O4S/c1-13-2-7-19(37(13)42(39,40)17-5-3-15(25)4-6-17)20(38)32-11-16-8-18(36-22(35-16)41-12-23(26,27)28)14-9-33-21(34-10-14)24(29,30)31/h3-6,8-10,13,19H,2,7,11-12H2,1H3,(H,32,38)/t13-,19-/m0/s1
• InChIKey: PFVIHNYUYRWILP-DJJJIMSYSA-N
• XLogP: 3.89
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 139564017) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(OCC(F)(F)F)n2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PFVIHNYUYRWILP-DJJJIMSYSA-N. The full InChI is InChI=1S/C24H21F7N6O4S/c1-13-2-7-19(37(13)42(39,40)17-5-3-15(25)4-6-17)20(38)32-11-16-8-18(36-22(35-16)41-12-23(26,27)28)14-9-33-21(34-10-14)24(29,30)31/h3-6,8-10,13,19H,2,7,11-12H2,1H3,(H,32,38)/t13-,19-/m0/s1.

What are the key properties of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 622.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139564017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).