4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C30H27ClF3N5O3S — CID 58327782

About 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 58327782) has the molecular formula C30H27ClF3N5O3S and a molecular weight of 630.09 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• PubChem CID: 58327782
• Molecular Formula: C30H27ClF3N5O3S
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.15
• IUPAC Name: 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• SMILES: NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cc2)cc1
• InChI: InChI=1S/C30H27ClF3N5O3S/c31-24-7-10-26(30(32,33)34)23(15-24)18-39-14-13-36-28-27(39)16-22(17-38-28)20-3-5-21(6-4-20)29(40)37-12-11-19-1-8-25(9-2-19)43(35,41)42/h1-10,15-17H,11-14,18H2,(H,36,38)(H,37,40)(H2,35,41,42)
• InChIKey: QOFDIESUTBKLDN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

The IUPAC name of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 58327782) is 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

The canonical SMILES for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cc2)cc1.

What is the InChIKey of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

The InChIKey is QOFDIESUTBKLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5O3S/c31-24-7-10-26(30(32,33)34)23(15-24)18-39-14-13-36-28-27(39)16-22(17-38-28)20-3-5-21(6-4-20)29(40)37-12-11-19-1-8-25(9-2-19)43(35,41)42/h1-10,15-17H,11-14,18H2,(H,36,38)(H,37,40)(H2,35,41,42).

What are the key properties of 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 630.09 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 58327782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).