3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C29H25F3N4O2 — CID 46839177

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H25F3N4O2/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-2-3-11-36(25)27)28(37)34-24-9-7-23(26(17-24)29(30,31)32)19-35-12-14-38-15-13-35/h2-7,9,11,16-18H,12-15,19H2,1H3,(H,34,37)
InChIKeyOHZCHMRAANNRTL-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.15
Rot. Bonds4

About 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 46839177) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID46839177
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H25F3N4O2/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-2-3-11-36(25)27)28(37)34-24-9-7-23(26(17-24)29(30,31)32)19-35-12-14-38-15-13-35/h2-7,9,11,16-18H,12-15,19H2,1H3,(H,34,37)
InChIKeyOHZCHMRAANNRTL-UHFFFAOYSA-N
XLogP5.15
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 46839177) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OHZCHMRAANNRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-2-3-11-36(25)27)28(37)34-24-9-7-23(26(17-24)29(30,31)32)19-35-12-14-38-15-13-35/h2-7,9,11,16-18H,12-15,19H2,1H3,(H,34,37).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 518.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).