3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid

C25H17F3N4O3 — CID 73051331

IUPAC3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H17F3N4O3/c26-25(27,28)18-7-3-5-16(13-18)10-11-21-20(31-22-9-1-2-12-32(21)22)15-29-24(35)30-19-8-4-6-17(14-19)23(33)34/h1-9,12-14H,15H2,(H,33,34)(H2,29,30,35)
InChIKeyIXFMLNMXLGLLDT-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.77
Rot. Bonds4

About 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid

3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid (PubChem CID 73051331) has the molecular formula C25H17F3N4O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid
PubChem CID73051331
Molecular FormulaC25H17F3N4O3
Molecular Weight478.43 g/mol
Exact Mass478.13
IUPAC Name3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H17F3N4O3/c26-25(27,28)18-7-3-5-16(13-18)10-11-21-20(31-22-9-1-2-12-32(21)22)15-29-24(35)30-19-8-4-6-17(14-19)23(33)34/h1-9,12-14H,15H2,(H,33,34)(H2,29,30,35)
InChIKeyIXFMLNMXLGLLDT-UHFFFAOYSA-N
XLogP4.77
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid (CID 73051331) is 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid is O=C(NCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid?
The InChIKey is IXFMLNMXLGLLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3/c26-25(27,28)18-7-3-5-16(13-18)10-11-21-20(31-22-9-1-2-12-32(21)22)15-29-24(35)30-19-8-4-6-17(14-19)23(33)34/h1-9,12-14H,15H2,(H,33,34)(H2,29,30,35).
What are the key properties of 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid?
3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid has a molecular weight of 478.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 73051331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).