(2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H19F7N6O3S — CID 134257476

About (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257476) has the molecular formula C23H19F7N6O3S and a molecular weight of 592.50 g/mol. Its IUPAC name is (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134257476
• Molecular Formula: C23H19F7N6O3S
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.11
• IUPAC Name: (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1
• InChI: InChI=1S/C23H19F7N6O3S/c1-12-2-4-17(36(12)40(38,39)18-5-3-16(24)11-31-18)20(37)33-8-14-6-13(7-32-19(14)22(25,26)27)15-9-34-21(35-10-15)23(28,29)30/h3,5-7,9-12,17H,2,4,8H2,1H3,(H,33,37)/t12-,17-/m0/s1
• InChIKey: XLNDDWXNJVIPKK-SJCJKPOMSA-N
• XLogP: 3.97
• TPSA: 118.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.50
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257476) is (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1.

What is the InChIKey of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XLNDDWXNJVIPKK-SJCJKPOMSA-N. The full InChI is InChI=1S/C23H19F7N6O3S/c1-12-2-4-17(36(12)40(38,39)18-5-3-16(24)11-31-18)20(37)33-8-14-6-13(7-32-19(14)22(25,26)27)15-9-34-21(35-10-15)23(28,29)30/h3,5-7,9-12,17H,2,4,8H2,1H3,(H,33,37)/t12-,17-/m0/s1.

What are the key properties of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 592.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).