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

C34H30F3N7O — CID 155524103

IUPAC2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCc1c(C#Cc2cnc3cnc(-c4ccncc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H30F3N7O/c1-23-25(6-7-29-19-40-32-20-39-31(22-44(29)32)26-8-10-38-11-9-26)4-3-5-30(23)33(45)41-28-17-24(16-27(18-28)34(35,36)37)21-43-14-12-42(2)13-15-43/h3-5,8-11,16-20,22H,12-15,21H2,1-2H3,(H,41,45)
InChIKeyNWCVGFXDQDGLSM-UHFFFAOYSA-N
MW609.66 g/mol
LogP5.52
Rot. Bonds5

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

2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide (PubChem CID 155524103) has the molecular formula C34H30F3N7O and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-pyridin-4-ylimidazo[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-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide
PubChem CID155524103
Molecular FormulaC34H30F3N7O
Molecular Weight609.66 g/mol
Exact Mass609.25
IUPAC Name2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCc1c(C#Cc2cnc3cnc(-c4ccncc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H30F3N7O/c1-23-25(6-7-29-19-40-32-20-39-31(22-44(29)32)26-8-10-38-11-9-26)4-3-5-30(23)33(45)41-28-17-24(16-27(18-28)34(35,36)37)21-43-14-12-42(2)13-15-43/h3-5,8-11,16-20,22H,12-15,21H2,1-2H3,(H,41,45)
InChIKeyNWCVGFXDQDGLSM-UHFFFAOYSA-N
XLogP5.52
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-4-ylimidazo[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-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide (CID 155524103) is 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-pyridin-4-ylimidazo[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-pyridin-4-ylimidazo[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-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide is Cc1c(C#Cc2cnc3cnc(-c4ccncc4)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-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide?
The InChIKey is NWCVGFXDQDGLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N7O/c1-23-25(6-7-29-19-40-32-20-39-31(22-44(29)32)26-8-10-38-11-9-26)4-3-5-30(23)33(45)41-28-17-24(16-27(18-28)34(35,36)37)21-43-14-12-42(2)13-15-43/h3-5,8-11,16-20,22H,12-15,21H2,1-2H3,(H,41,45).
What are the key properties of 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide?
2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(6-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide has a molecular weight of 609.66 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-4-ylimidazo[1,2-a]pyrazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 155524103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).