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

C23H15F3N4O — CID 11625929

IUPAC3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2nc[nH]c2c1
InChIInChI=1S/C23H15F3N4O/c1-14-5-7-17(22(31)30-19-4-2-3-18(11-19)23(24,25)26)10-16(14)8-6-15-9-20-21(27-12-15)29-13-28-20/h2-5,7,9-13H,1H3,(H,30,31)(H,27,28,29)
InChIKeyOCMPABRPNWBHCC-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.94
Rot. Bonds2

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

3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11625929) has the molecular formula C23H15F3N4O and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11625929
Molecular FormulaC23H15F3N4O
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2nc[nH]c2c1
InChIInChI=1S/C23H15F3N4O/c1-14-5-7-17(22(31)30-19-4-2-3-18(11-19)23(24,25)26)10-16(14)8-6-15-9-20-21(27-12-15)29-13-28-20/h2-5,7,9-13H,1H3,(H,30,31)(H,27,28,29)
InChIKeyOCMPABRPNWBHCC-UHFFFAOYSA-N
XLogP4.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11625929) is 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2nc[nH]c2c1.
What is the InChIKey of 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OCMPABRPNWBHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O/c1-14-5-7-17(22(31)30-19-4-2-3-18(11-19)23(24,25)26)10-16(14)8-6-15-9-20-21(27-12-15)29-13-28-20/h2-5,7,9-13H,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 420.39 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11625929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).