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

C32H29ClF3N5O — CID 58327946

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

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 58327946) has the molecular formula C32H29ClF3N5O and a molecular weight of 592.07 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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone
• PubChem CID: 58327946
• Molecular Formula: C32H29ClF3N5O
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.20
• IUPAC Name: [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone
• SMILES: O=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C32H29ClF3N5O/c33-26-9-10-28(32(34,35)36)25(18-26)21-41-12-11-37-30-29(41)19-24(20-38-30)22-5-4-6-23(17-22)31(42)40-15-13-39(14-16-40)27-7-2-1-3-8-27/h1-10,17-20H,11-16,21H2,(H,37,38)
• InChIKey: OKGWRSGFBLRYJI-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone (CID 58327946) is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone is O=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(c2ccccc2)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-phenylpiperazin-1-yl)methanone?

The InChIKey is OKGWRSGFBLRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O/c33-26-9-10-28(32(34,35)36)25(18-26)21-41-12-11-37-30-29(41)19-24(20-38-30)22-5-4-6-23(17-22)31(42)40-15-13-39(14-16-40)27-7-2-1-3-8-27/h1-10,17-20H,11-16,21H2,(H,37,38).

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-phenylpiperazin-1-yl)methanone?

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 592.07 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 58327946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).