2-[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 67092243

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

2-[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 67092243) has the molecular formula C29H25ClF3N5O3S and a molecular weight of 616.07 g/mol. Its IUPAC name is 2-[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: 2-[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: 67092243
• Molecular Formula: C29H25ClF3N5O3S
• Molecular Weight: 616.07 g/mol
• Exact Mass: 615.13
• IUPAC Name: 2-[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(CNC(=O)c2ccccc2-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
• InChI: InChI=1S/C29H25ClF3N5O3S/c30-21-7-10-25(29(31,32)33)20(13-21)17-38-12-11-35-27-26(38)14-19(16-36-27)23-3-1-2-4-24(23)28(39)37-15-18-5-8-22(9-6-18)42(34,40)41/h1-10,13-14,16H,11-12,15,17H2,(H,35,36)(H,37,39)(H2,34,40,41)
• InChIKey: UFZFFTOTXUGNKG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• 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	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 67092243) is 2-[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 2-[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 2-[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(CNC(=O)c2ccccc2-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.

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

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

2-[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 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 67092243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).