4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide

C29H27F3N6O2 — CID 46839181

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C29H27F3N6O2/c1-18-3-5-21(14-20(18)6-4-19-13-25-26(33-16-19)36-28(40)35-25)27(39)34-23-8-7-22(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3,5,7-8,13-16H,9-12,17H2,1-2H3,(H,34,39)(H2,33,35,36,40)
InChIKeyBQFAZOJXNWYNKF-UHFFFAOYSA-N
MW548.57 g/mol
LogP3.98
Rot. Bonds4

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide (PubChem CID 46839181) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide
PubChem CID46839181
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C29H27F3N6O2/c1-18-3-5-21(14-20(18)6-4-19-13-25-26(33-16-19)36-28(40)35-25)27(39)34-23-8-7-22(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3,5,7-8,13-16H,9-12,17H2,1-2H3,(H,34,39)(H2,33,35,36,40)
InChIKeyBQFAZOJXNWYNKF-UHFFFAOYSA-N
XLogP3.98
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide (CID 46839181) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
The InChIKey is BQFAZOJXNWYNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-18-3-5-21(14-20(18)6-4-19-13-25-26(33-16-19)36-28(40)35-25)27(39)34-23-8-7-22(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3,5,7-8,13-16H,9-12,17H2,1-2H3,(H,34,39)(H2,33,35,36,40).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)ethynyl]benzamide is sourced from PubChem (CID 46839181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).