acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

C24H24F4N6O4S — CID 145136756

About acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 145136756) has the molecular formula C24H24F4N6O4S and a molecular weight of 568.55 g/mol. Its IUPAC name is acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 145136756
• Molecular Formula: C24H24F4N6O4S
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.15
• IUPAC Name: acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: C#C.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H22F4N6O4S.C2H2/c1-13-3-8-18(32(13)37(34,35)17-6-4-15(23)5-7-17)19(33)27-9-14-12-31(30-20(14)36-2)16-10-28-21(29-11-16)22(24,25)26;1-2/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,27,33);1-2H/t13-,18-;/m0./s1
• InChIKey: JUJVPDQJCBSYPF-ZYJMRSDMSA-N
• XLogP: 2.94
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 145136756) is acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is C#C.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?

The InChIKey is JUJVPDQJCBSYPF-ZYJMRSDMSA-N. The full InChI is InChI=1S/C22H22F4N6O4S.C2H2/c1-13-3-8-18(32(13)37(34,35)17-6-4-15(23)5-7-17)19(33)27-9-14-12-31(30-20(14)36-2)16-10-28-21(29-11-16)22(24,25)26;1-2/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,27,33);1-2H/t13-,18-;/m0./s1.

What are the key properties of acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?

acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145136756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).