N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine

C24H24ClF4N5O3S — CID 145136645

About N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine

N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine (PubChem CID 145136645) has the molecular formula C24H24ClF4N5O3S and a molecular weight of 574.00 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine.

Molecular Properties

• Compound Name: N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
• PubChem CID: 145136645
• Molecular Formula: C24H24ClF4N5O3S
• Molecular Weight: 574.00 g/mol
• Exact Mass: 573.12
• IUPAC Name: N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
• SMILES: C[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
• InChI: InChI=1S/C12H8ClF3N4O.C12H16FNO2S/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16;1-9-3-4-10(2)14(9)17(15,16)12-7-5-11(13)6-8-12/h1,3-6H,2H2,(H,17,21);5-10H,3-4H2,1-2H3/t;9-,10+
• InChIKey: TWQLKKGGAXEIMS-BIUPELLXSA-N
• XLogP: 4.84
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.00
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine (CID 145136645) is N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine.

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

The canonical SMILES for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine is C[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.

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

The InChIKey is TWQLKKGGAXEIMS-BIUPELLXSA-N. The full InChI is InChI=1S/C12H8ClF3N4O.C12H16FNO2S/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16;1-9-3-4-10(2)14(9)17(15,16)12-7-5-11(13)6-8-12/h1,3-6H,2H2,(H,17,21);5-10H,3-4H2,1-2H3/t;9-,10+.

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

N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine has a molecular weight of 574.00 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine is sourced from PubChem (CID 145136645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).