acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine

C25H26F6N6O3S — CID 145136512

About acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine

acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine (PubChem CID 145136512) has the molecular formula C25H26F6N6O3S and a molecular weight of 604.58 g/mol. Its IUPAC name is acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine.

Molecular Properties

• Compound Name: acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
• PubChem CID: 145136512
• Molecular Formula: C25H26F6N6O3S
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.17
• IUPAC Name: acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
• SMILES: C#C.C[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.O=CNCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F
• InChI: InChI=1S/C12H16FNO2S.C11H8F5N5O.C2H2/c1-9-3-4-10(2)14(9)17(15,16)12-7-5-11(13)6-8-12;12-9(13)8-6(1-17-5-22)4-21(20-8)7-2-18-10(19-3-7)11(14,15)16;1-2/h5-10H,3-4H2,1-2H3;2-5,9H,1H2,(H,17,22);1-2H/t9-,10+
• InChIKey: JTYNINYKHRHAIJ-BUQWBUBUSA-N
• XLogP: 4.50
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine (CID 145136512) is acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine.

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

The canonical SMILES for acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine is C#C.C[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.O=CNCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F.

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

The InChIKey is JTYNINYKHRHAIJ-BUQWBUBUSA-N. The full InChI is InChI=1S/C12H16FNO2S.C11H8F5N5O.C2H2/c1-9-3-4-10(2)14(9)17(15,16)12-7-5-11(13)6-8-12;12-9(13)8-6(1-17-5-22)4-21(20-8)7-2-18-10(19-3-7)11(14,15)16;1-2/h5-10H,3-4H2,1-2H3;2-5,9H,1H2,(H,17,22);1-2H/t9-,10+;;.

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

acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine has a molecular weight of 604.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine is sourced from PubChem (CID 145136512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).