methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid

C41H34F6N6O4 — CID 158471046

IUPACmethyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.COC(=O)CN(C)Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2.C20H16F3N3O2/c1-26(14-20(28)29-2)13-17-18(27-11-4-3-8-19(27)25-17)10-9-15-6-5-7-16(12-15)21(22,23)24;1-25(13-19(27)28)12-16-17(26-10-3-2-7-18(26)24-16)9-8-14-5-4-6-15(11-14)20(21,22)23/h3-8,11-12H,13-14H2,1-2H3;2-7,10-11H,12-13H2,1H3,(H,27,28)
InChIKeyHGISWYIHAXFJKZ-UHFFFAOYSA-N
MW788.75 g/mol
LogP6.63
Rot. Bonds8

About methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid

methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid (PubChem CID 158471046) has the molecular formula C41H34F6N6O4 and a molecular weight of 788.75 g/mol. Its IUPAC name is methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Namemethyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid
PubChem CID158471046
Molecular FormulaC41H34F6N6O4
Molecular Weight788.75 g/mol
Exact Mass788.25
IUPAC Namemethyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.COC(=O)CN(C)Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2.C20H16F3N3O2/c1-26(14-20(28)29-2)13-17-18(27-11-4-3-8-19(27)25-17)10-9-15-6-5-7-16(12-15)21(22,23)24;1-25(13-19(27)28)12-16-17(26-10-3-2-7-18(26)24-16)9-8-14-5-4-6-15(11-14)20(21,22)23/h3-8,11-12H,13-14H2,1-2H3;2-7,10-11H,12-13H2,1H3,(H,27,28)
InChIKeyHGISWYIHAXFJKZ-UHFFFAOYSA-N
XLogP6.63
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.75
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid with MolForge

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Related Compounds

[2-Methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-lambda5-phosphane;2,2,2-trifluoroacetate
CID 46930978
6-(4-Fluorophenyl)-7-[(trans-4-methylcyclohexyl) methyl]-8-[4-(1-methylethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid
CID 90317717
US9884868, Example 289''
CID 122510702
7-[(trans-4-Methylcyclohexyl) methyl]-8-[4-(1-methylethyl)pyridin-2-yl]-6-(3-methylphenyl)-7h-purine-2-carboxylic acid
CID 90317829
N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine;2,2,2-trifluoroacetic acid
CID 44441111
3-(2-methoxyethyl)-2-{1-[3-(trifluoromethyl)benzyl]tetrahydro-1H-pyrrol-3-yl}-3H-imidazo[4,5-b]pyridine
CID 53191354
2,2'-([1,1'-biphenyl]-4,4'-diyl)bis(2H-imidazo[1,5-a]pyridin-4-ium) 2,2,2-trifluoroacetate
CID 163203716
3-[(4-Fluorophenyl)methyl]-2-[({3-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methoxy)methyl]-3H-imidazo[4,5-B]pyridine
CID 20955883
1-[2-(3-Pyridin-4-ylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetic acid
CID 10325717
1h-Imidazo[4,5-b]pyridine-2-carboxylic acid,5,7-bis(4-fluorophenyl)-1-methyl-6-(4-pyridinyl)-,ethyl ester
CID 11684234
2-(3-trifluoromethylphenyl)-3H-imidazo[4,5-b]pyridine-3-acetic acid ethyl ester
CID 15617190
2-[2-[3-(Trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]acetic acid
CID 15617191

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid?
The IUPAC name of methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid (CID 158471046) is methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid?
The canonical SMILES for methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid is CN(CC(=O)O)Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.COC(=O)CN(C)Cc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid?
The InChIKey is HGISWYIHAXFJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2.C20H16F3N3O2/c1-26(14-20(28)29-2)13-17-18(27-11-4-3-8-19(27)25-17)10-9-15-6-5-7-16(12-15)21(22,23)24;1-25(13-19(27)28)12-16-17(26-10-3-2-7-18(26)24-16)9-8-14-5-4-6-15(11-14)20(21,22)23/h3-8,11-12H,13-14H2,1-2H3;2-7,10-11H,12-13H2,1H3,(H,27,28).
What are the key properties of methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid?
methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid has a molecular weight of 788.75 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetate;2-[methyl-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 158471046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).