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

C31H27ClF3N3O3S — CID 58327818

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

1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one (PubChem CID 58327818) has the molecular formula C31H27ClF3N3O3S and a molecular weight of 614.09 g/mol. Its IUPAC name is 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
• PubChem CID: 58327818
• Molecular Formula: C31H27ClF3N3O3S
• Molecular Weight: 614.09 g/mol
• Exact Mass: 613.14
• IUPAC Name: 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
• SMILES: CS(=O)(=O)c1ccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)cc1
• InChI: InChI=1S/C31H27ClF3N3O3S/c1-42(40,41)26-9-5-20(6-10-26)7-12-29(39)22-4-2-3-21(15-22)23-17-28-30(37-18-23)36-13-14-38(28)19-24-16-25(32)8-11-27(24)31(33,34)35/h2-6,8-11,15-18H,7,12-14,19H2,1H3,(H,36,37)
• InChIKey: HWHAEMSBYGLDKN-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.09
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one (CID 58327818) is 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one.

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

The canonical SMILES for 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one is CS(=O)(=O)c1ccc(CCC(=O)c2cccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)c2)cc1.

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

The InChIKey is HWHAEMSBYGLDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N3O3S/c1-42(40,41)26-9-5-20(6-10-26)7-12-29(39)22-4-2-3-21(15-22)23-17-28-30(37-18-23)36-13-14-38(28)19-24-16-25(32)8-11-27(24)31(33,34)35/h2-6,8-11,15-18H,7,12-14,19H2,1H3,(H,36,37).

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

1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one has a molecular weight of 614.09 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-3-(4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 58327818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).