N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C32H31ClF2N6O3S — CID 77193869

About N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 77193869) has the molecular formula C32H31ClF2N6O3S and a molecular weight of 653.16 g/mol. Its IUPAC name is N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 77193869
• Molecular Formula: C32H31ClF2N6O3S
• Molecular Weight: 653.16 g/mol
• Exact Mass: 652.18
• IUPAC Name: N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2cccc(Cl)c2)nc(N2CCN(c3ccccc3F)CC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C32H31ClF2N6O3S/c33-23-6-3-5-22(19-23)28-20-25(37-32(38-28)40-17-15-39(16-18-40)29-8-2-1-7-27(29)35)21-36-31(42)30-9-4-14-41(30)45(43,44)26-12-10-24(34)11-13-26/h1-3,5-8,10-13,19-20,30H,4,9,14-18,21H2,(H,36,42)
• InChIKey: HWEGWZGOUFQTHE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.16
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 77193869) is N-[[6-(3-chlorophenyl)-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-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cccc(Cl)c2)nc(N2CCN(c3ccccc3F)CC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is HWEGWZGOUFQTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N6O3S/c33-23-6-3-5-22(19-23)28-20-25(37-32(38-28)40-17-15-39(16-18-40)29-8-2-1-7-27(29)35)21-36-31(42)30-9-4-14-41(30)45(43,44)26-12-10-24(34)11-13-26/h1-3,5-8,10-13,19-20,30H,4,9,14-18,21H2,(H,36,42).

What are the key properties of N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 653.16 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 77193869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).