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

C30H27ClF3N7O — CID 58327814

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

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 58327814) has the molecular formula C30H27ClF3N7O and a molecular weight of 594.04 g/mol. Its IUPAC name is [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 58327814
• Molecular Formula: C30H27ClF3N7O
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.19
• IUPAC Name: [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C30H27ClF3N7O/c31-24-6-7-25(30(32,33)34)23(16-24)19-41-11-10-35-27-26(41)17-22(18-38-27)20-2-4-21(5-3-20)28(42)39-12-14-40(15-13-39)29-36-8-1-9-37-29/h1-9,16-18H,10-15,19H2,(H,35,38)
• InChIKey: LLBVBVXGHPZYKB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 58327814) is [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCN(c2ncccn2)CC1.

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

The InChIKey is LLBVBVXGHPZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O/c31-24-6-7-25(30(32,33)34)23(16-24)19-41-11-10-35-27-26(41)17-22(18-38-27)20-2-4-21(5-3-20)28(42)39-12-14-40(15-13-39)29-36-8-1-9-37-29/h1-9,16-18H,10-15,19H2,(H,35,38).

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

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 594.04 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 58327814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).