[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C25H25ClF3N7O — CID 70673156

About [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 70673156) has the molecular formula C25H25ClF3N7O and a molecular weight of 531.97 g/mol. Its IUPAC name is [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 70673156
• Molecular Formula: C25H25ClF3N7O
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.18
• IUPAC Name: [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• SMILES: Cc1c(C(=O)N2CCN(c3ncccn3)CC2)cnc2c1N(Cc1cc(Cl)ccc1C(F)(F)F)CCN2
• InChI: InChI=1S/C25H25ClF3N7O/c1-16-19(23(37)34-9-11-35(12-10-34)24-31-5-2-6-32-24)14-33-22-21(16)36(8-7-30-22)15-17-13-18(26)3-4-20(17)25(27,28)29/h2-6,13-14H,7-12,15H2,1H3,(H,30,33)
• InChIKey: CURPNXGMJBBUCN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 70673156) is [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ncccn3)CC2)cnc2c1N(Cc1cc(Cl)ccc1C(F)(F)F)CCN2.

What is the InChIKey of [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The InChIKey is CURPNXGMJBBUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O/c1-16-19(23(37)34-9-11-35(12-10-34)24-31-5-2-6-32-24)14-33-22-21(16)36(8-7-30-22)15-17-13-18(26)3-4-20(17)25(27,28)29/h2-6,13-14H,7-12,15H2,1H3,(H,30,33).

What are the key properties of [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 531.97 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-8-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 70673156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).