methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid

C43H42F6N6O4 — CID 158195415

IUPACmethyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESC/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.C/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)OC)c(C)c3)n2c1
InChIInChI=1S/C22H22F3N3O2.C21H20F3N3O2/c1-4-5-15-11-18(26-9-8-22(23,24)25)20-27-12-19(28(20)13-15)16-6-7-17(14(2)10-16)21(29)30-3;1-3-4-14-10-17(25-8-7-21(22,23)24)19-26-11-18(27(19)12-14)15-5-6-16(20(28)29)13(2)9-15/h4-7,10-13,26H,8-9H2,1-3H3;3-6,9-12,25H,7-8H2,1-2H3,(H,28,29)/b5-4+;4-3+
InChIKeyGAGYSBBUFPREHY-FKGCTPSKSA-N
MW820.83 g/mol
LogP10.90
Rot. Bonds12

About methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid

methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (PubChem CID 158195415) has the molecular formula C43H42F6N6O4 and a molecular weight of 820.83 g/mol. Its IUPAC name is methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
PubChem CID158195415
Molecular FormulaC43H42F6N6O4
Molecular Weight820.83 g/mol
Exact Mass820.32
IUPAC Namemethyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESC/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.C/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)OC)c(C)c3)n2c1
InChIInChI=1S/C22H22F3N3O2.C21H20F3N3O2/c1-4-5-15-11-18(26-9-8-22(23,24)25)20-27-12-19(28(20)13-15)16-6-7-17(14(2)10-16)21(29)30-3;1-3-4-14-10-17(25-8-7-21(22,23)24)19-26-11-18(27(19)12-14)15-5-6-16(20(28)29)13(2)9-15/h4-7,10-13,26H,8-9H2,1-3H3;3-6,9-12,25H,7-8H2,1-2H3,(H,28,29)/b5-4+;4-3+
InChIKeyGAGYSBBUFPREHY-FKGCTPSKSA-N
XLogP10.90
TPSA122.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.83
LogP ≤ 510.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
2-[4-[[5-(1-Methylbenzimidazol-2-yl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 44373353
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid
CID 56603356
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The IUPAC name of methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (CID 158195415) is methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.
What is the SMILES notation for methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The canonical SMILES for methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is C/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.C/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)OC)c(C)c3)n2c1.
What is the InChIKey of methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The InChIKey is GAGYSBBUFPREHY-FKGCTPSKSA-N. The full InChI is InChI=1S/C22H22F3N3O2.C21H20F3N3O2/c1-4-5-15-11-18(26-9-8-22(23,24)25)20-27-12-19(28(20)13-15)16-6-7-17(14(2)10-16)21(29)30-3;1-3-4-14-10-17(25-8-7-21(22,23)24)19-26-11-18(27(19)12-14)15-5-6-16(20(28)29)13(2)9-15/h4-7,10-13,26H,8-9H2,1-3H3;3-6,9-12,25H,7-8H2,1-2H3,(H,28,29)/b5-4+;4-3+.
What are the key properties of methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid has a molecular weight of 820.83 g/mol, XLogP of 10.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 158195415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).