(2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C22H20F4N6O2S — CID 134257289

About (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257289) has the molecular formula C22H20F4N6O2S and a molecular weight of 508.50 g/mol. Its IUPAC name is (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134257289
• Molecular Formula: C22H20F4N6O2S
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.13
• IUPAC Name: (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)c1ccc(F)cn1
• InChI: InChI=1S/C22H20F4N6O2S/c1-13-2-4-18(32(13)35(34)19-5-3-16(23)12-28-19)20(33)29-9-14-6-7-27-17(8-14)15-10-30-21(31-11-15)22(24,25)26/h3,5-8,10-13,18H,2,4,9H2,1H3,(H,29,33)/t13-,18-,35?/m0/s1
• InChIKey: CMEPUFDMSADBKD-DTPLEPBZSA-N
• XLogP: 3.28
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257289) is (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)c1ccc(F)cn1.

What is the InChIKey of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CMEPUFDMSADBKD-DTPLEPBZSA-N. The full InChI is InChI=1S/C22H20F4N6O2S/c1-13-2-4-18(32(13)35(34)19-5-3-16(23)12-28-19)20(33)29-9-14-6-7-27-17(8-14)15-10-30-21(31-11-15)22(24,25)26/h3,5-8,10-13,18H,2,4,9H2,1H3,(H,29,33)/t13-,18-,35?/m0/s1.

What are the key properties of (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-[(5-fluoro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).