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

C30H26ClF3N4O3S — CID 67091588

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

N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide (PubChem CID 67091588) has the molecular formula C30H26ClF3N4O3S and a molecular weight of 615.08 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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]benzamide
• PubChem CID: 67091588
• Molecular Formula: C30H26ClF3N4O3S
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.14
• IUPAC Name: N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
• SMILES: CS(=O)(=O)c1ccc(CN(C(=O)c2ccccc2)c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
• InChI: InChI=1S/C30H26ClF3N4O3S/c1-42(40,41)25-10-7-20(8-11-25)18-38(29(39)21-5-3-2-4-6-21)24-16-27-28(36-17-24)35-13-14-37(27)19-22-15-23(31)9-12-26(22)30(32,33)34/h2-12,15-17H,13-14,18-19H2,1H3,(H,35,36)
• InChIKey: YLDRQZJFIHVRHQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]benzamide (CID 67091588) is N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]benzamide is CS(=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-methylsulfonylphenyl)methyl]benzamide?

The InChIKey is YLDRQZJFIHVRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O3S/c1-42(40,41)25-10-7-20(8-11-25)18-38(29(39)21-5-3-2-4-6-21)24-16-27-28(36-17-24)35-13-14-37(27)19-22-15-23(31)9-12-26(22)30(32,33)34/h2-12,15-17H,13-14,18-19H2,1H3,(H,35,36).

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-methylsulfonylphenyl)methyl]benzamide?

N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 615.08 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 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-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 67091588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).