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

C29H25ClF3N5O3S — CID 67092244

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

N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide (PubChem CID 67092244) has the molecular formula C29H25ClF3N5O3S and a molecular weight of 616.07 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide
• PubChem CID: 67092244
• Molecular Formula: C29H25ClF3N5O3S
• Molecular Weight: 616.07 g/mol
• Exact Mass: 615.13
• IUPAC Name: N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide
• SMILES: NS(=O)(=O)c1ccc(CN(C(=O)c2ccccc2)c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
• InChI: InChI=1S/C29H25ClF3N5O3S/c30-22-8-11-25(29(31,32)33)21(14-22)18-37-13-12-35-27-26(37)15-23(16-36-27)38(28(39)20-4-2-1-3-5-20)17-19-6-9-24(10-7-19)42(34,40)41/h1-11,14-16H,12-13,17-18H2,(H,35,36)(H2,34,40,41)
• InChIKey: MQJYJDCVHQBBLG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.07
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 67092244) is N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide.

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

The canonical SMILES for N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide is NS(=O)(=O)c1ccc(CN(C(=O)c2ccccc2)c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.

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

The InChIKey is MQJYJDCVHQBBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O3S/c30-22-8-11-25(29(31,32)33)21(14-22)18-37-13-12-35-27-26(37)15-23(16-36-27)38(28(39)20-4-2-1-3-5-20)17-19-6-9-24(10-7-19)42(34,40)41/h1-11,14-16H,12-13,17-18H2,(H,35,36)(H2,34,40,41).

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

N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide has a molecular weight of 616.07 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide is sourced from PubChem (CID 67092244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).