2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide

C35H31F3N6O — CID 155533663

IUPAC2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCc1c(C#Cc2cnc3cnc(-c4ccccc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H31F3N6O/c1-24-26(11-12-30-20-40-33-21-39-32(23-44(30)33)27-7-4-3-5-8-27)9-6-10-31(24)34(45)41-29-18-25(17-28(19-29)35(36,37)38)22-43-15-13-42(2)14-16-43/h3-10,17-21,23H,13-16,22H2,1-2H3,(H,41,45)
InChIKeyNLFFJXBANCVTJV-UHFFFAOYSA-N
MW608.67 g/mol
LogP6.12
Rot. Bonds5

About 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide

2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide (PubChem CID 155533663) has the molecular formula C35H31F3N6O and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide
PubChem CID155533663
Molecular FormulaC35H31F3N6O
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCc1c(C#Cc2cnc3cnc(-c4ccccc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H31F3N6O/c1-24-26(11-12-30-20-40-33-21-39-32(23-44(30)33)27-7-4-3-5-8-27)9-6-10-31(24)34(45)41-29-18-25(17-28(19-29)35(36,37)38)22-43-15-13-42(2)14-16-43/h3-10,17-21,23H,13-16,22H2,1-2H3,(H,41,45)
InChIKeyNLFFJXBANCVTJV-UHFFFAOYSA-N
XLogP6.12
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide?
The IUPAC name of 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide (CID 155533663) is 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide is Cc1c(C#Cc2cnc3cnc(-c4ccccc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide?
The InChIKey is NLFFJXBANCVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O/c1-24-26(11-12-30-20-40-33-21-39-32(23-44(30)33)27-7-4-3-5-8-27)9-6-10-31(24)34(45)41-29-18-25(17-28(19-29)35(36,37)38)22-43-15-13-42(2)14-16-43/h3-10,17-21,23H,13-16,22H2,1-2H3,(H,41,45).
What are the key properties of 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide?
2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide has a molecular weight of 608.67 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-phenylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 155533663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).