(E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C13H12F3N3O2 — CID 60891595

IUPAC(E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCN(CC(F)(F)F)c1nc2ccccn2c1/C=C/C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-18(8-13(14,15)16)12-9(5-6-11(20)21)19-7-3-2-4-10(19)17-12/h2-7H,8H2,1H3,(H,20,21)/b6-5+
InChIKeyOLMCCCDZQACBOR-AATRIKPKSA-N
MW299.25 g/mol
LogP2.43
Rot. Bonds4

About (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

(E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 60891595) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID60891595
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name(E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCN(CC(F)(F)F)c1nc2ccccn2c1/C=C/C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-18(8-13(14,15)16)12-9(5-6-11(20)21)19-7-3-2-4-10(19)17-12/h2-7H,8H2,1H3,(H,20,21)/b6-5+
InChIKeyOLMCCCDZQACBOR-AATRIKPKSA-N
XLogP2.43
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Imidazo[1,2-a]pyridine-2-carboxylic acid
CID 2062168
Imidazo(1,2-a)pyridine-3-carboxylic acid
CID 73142
2-Methylimidazo(1,2-a)pyridine-3-carboxylic acid
CID 89054
Imidazo[1,2-a]pyridine-3-acetic acid
CID 87284
6-Imidazo[1,5-a]pyridin-5-yl-hex-2-enoic acid
CID 13206149
8-Imidazo[1,5-a]pyridin-5-yl-oct-2-enoic acid
CID 13206150
5-Imidazo[1,5-a]pyridin-5-yl-penta-2,4-dienoic acid
CID 13206156
3-Aminoimidazo[1,2-A]pyridine-2-carboxylic acid
CID 76326129
Imidazo(1,2-a)pyridine-3-carboxylic acid, 7-methyl-
CID 89055
2-Methylimidazo[1,2-a]pyridin-3-amine
CID 15533833
Imidazo[1,2-a]pyridin-2-yl-acetic acid
CID 326089
5-Methylimidazo[1,2-a]pyridine-2-carboxylic acid
CID 2062169

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 60891595) is (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is CN(CC(F)(F)F)c1nc2ccccn2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is OLMCCCDZQACBOR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-18(8-13(14,15)16)12-9(5-6-11(20)21)19-7-3-2-4-10(19)17-12/h2-7H,8H2,1H3,(H,20,21)/b6-5+.
What are the key properties of (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
(E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 60891595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).