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

C33H33F4N7O3S — CID 75298589

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

1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 75298589) has the molecular formula C33H33F4N7O3S and a molecular weight of 683.73 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 75298589
• Molecular Formula: C33H33F4N7O3S
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.23
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccncc3)CC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C33H33F4N7O3S/c34-26-7-9-28(10-8-26)48(46,47)44-15-1-2-30(44)31(45)39-21-27-20-29(24-3-5-25(6-4-24)33(35,36)37)41-32(40-27)43-18-16-42(17-19-43)22-23-11-13-38-14-12-23/h3-14,20,30H,1-2,15-19,21-22H2,(H,39,45)
• InChIKey: DJXSXOXGEAVMIF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 75298589) is 1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-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-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccncc3)CC2)n1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is DJXSXOXGEAVMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N7O3S/c34-26-7-9-28(10-8-26)48(46,47)44-15-1-2-30(44)31(45)39-21-27-20-29(24-3-5-25(6-4-24)33(35,36)37)41-32(40-27)43-18-16-42(17-19-43)22-23-11-13-38-14-12-23/h3-14,20,30H,1-2,15-19,21-22H2,(H,39,45).

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

1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 683.73 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75298589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).