[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

C33H32ClF3N6O — CID 58327877

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

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 58327877) has the molecular formula C33H32ClF3N6O and a molecular weight of 621.11 g/mol. Its IUPAC name is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
• PubChem CID: 58327877
• Molecular Formula: C33H32ClF3N6O
• Molecular Weight: 621.11 g/mol
• Exact Mass: 620.23
• IUPAC Name: [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(CCc2ccccn2)CC1
• InChI: InChI=1S/C33H32ClF3N6O/c34-27-7-8-29(33(35,36)37)26(19-27)22-43-13-11-39-31-30(43)20-25(21-40-31)23-4-3-5-24(18-23)32(44)42-16-14-41(15-17-42)12-9-28-6-1-2-10-38-28/h1-8,10,18-21H,9,11-17,22H2,(H,39,40)
• InChIKey: YQNVCRWUONKSON-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.11
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (CID 58327877) is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is O=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(CCc2ccccn2)CC1.

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

The InChIKey is YQNVCRWUONKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N6O/c34-27-7-8-29(33(35,36)37)26(19-27)22-43-13-11-39-31-30(43)20-25(21-40-31)23-4-3-5-24(18-23)32(44)42-16-14-41(15-17-42)12-9-28-6-1-2-10-38-28/h1-8,10,18-21H,9,11-17,22H2,(H,39,40).

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

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 621.11 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58327877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).