N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C34H36F2N6O3S — CID 77193901

About N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 77193901) has the molecular formula C34H36F2N6O3S and a molecular weight of 646.76 g/mol. Its IUPAC name is N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 77193901
• Molecular Formula: C34H36F2N6O3S
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.25
• IUPAC Name: N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: Cc1cccc(C)c1-c1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1
• InChI: InChI=1S/C34H36F2N6O3S/c1-23-7-5-8-24(2)32(23)29-21-26(38-34(39-29)41-19-17-40(18-20-41)30-10-4-3-9-28(30)36)22-37-33(43)31-11-6-16-42(31)46(44,45)27-14-12-25(35)13-15-27/h3-5,7-10,12-15,21,31H,6,11,16-20,22H2,1-2H3,(H,37,43)
• InChIKey: NAFCLLQYJMUYSQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 77193901) is N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is Cc1cccc(C)c1-c1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1.

What is the InChIKey of N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is NAFCLLQYJMUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O3S/c1-23-7-5-8-24(2)32(23)29-21-26(38-34(39-29)41-19-17-40(18-20-41)30-10-4-3-9-28(30)36)22-37-33(43)31-11-6-16-42(31)46(44,45)27-14-12-25(35)13-15-27/h3-5,7-10,12-15,21,31H,6,11,16-20,22H2,1-2H3,(H,37,43).

What are the key properties of N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 646.76 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(2,6-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 77193901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).