1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C28H30F4N6O3S — CID 66832266

About 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 66832266) has the molecular formula C28H30F4N6O3S and a molecular weight of 606.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 66832266
• Molecular Formula: C28H30F4N6O3S
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.20
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CN1CCN(c2nc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)CC1
• InChI: InChI=1S/C28H30F4N6O3S/c1-36-13-15-37(16-14-36)27-34-22(17-24(35-27)19-4-6-20(7-5-19)28(30,31)32)18-33-26(39)25-3-2-12-38(25)42(40,41)23-10-8-21(29)9-11-23/h4-11,17,25H,2-3,12-16,18H2,1H3,(H,33,39)
• InChIKey: CFRURPAOZSLRIV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 66832266) is 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CN1CCN(c2nc(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)CC1.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CFRURPAOZSLRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O3S/c1-36-13-15-37(16-14-36)27-34-22(17-24(35-27)19-4-6-20(7-5-19)28(30,31)32)18-33-26(39)25-3-2-12-38(25)42(40,41)23-10-8-21(29)9-11-23/h4-11,17,25H,2-3,12-16,18H2,1H3,(H,33,39).

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66832266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).