methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate

C32H34FN5O3 — CID 71664871

IUPACmethyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccn3c(NC4CCCCC4)c(-c4ccccc4F)nc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C32H34FN5O3/c1-40-19-9-18-37-27-16-15-21(32(39)41-2)20-26(27)35-29(37)24-13-8-17-38-30(24)36-28(23-12-6-7-14-25(23)33)31(38)34-22-10-4-3-5-11-22/h6-8,12-17,20,22,34H,3-5,9-11,18-19H2,1-2H3
InChIKeyOZUSFFOSYQIHKB-UHFFFAOYSA-N
MW555.65 g/mol
LogP6.72
Rot. Bonds9

About methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate

methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate (PubChem CID 71664871) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate
PubChem CID71664871
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Namemethyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccn3c(NC4CCCCC4)c(-c4ccccc4F)nc23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C32H34FN5O3/c1-40-19-9-18-37-27-16-15-21(32(39)41-2)20-26(27)35-29(37)24-13-8-17-38-30(24)36-28(23-12-6-7-14-25(23)33)31(38)34-22-10-4-3-5-11-22/h6-8,12-17,20,22,34H,3-5,9-11,18-19H2,1-2H3
InChIKeyOZUSFFOSYQIHKB-UHFFFAOYSA-N
XLogP6.72
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
Ethyl 4-(4-fluorophenyl)imidazo[1,2-a]quinoxaline-7-carboxylate
CID 4264794
Methyl 4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-ylamino)benzoate
CID 16021727
Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate (CID 71664871) is methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate is COCCCn1c(-c2cccn3c(NC4CCCCC4)c(-c4ccccc4F)nc23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate?
The InChIKey is OZUSFFOSYQIHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-40-19-9-18-37-27-16-15-21(32(39)41-2)20-26(27)35-29(37)24-13-8-17-38-30(24)36-28(23-12-6-7-14-25(23)33)31(38)34-22-10-4-3-5-11-22/h6-8,12-17,20,22,34H,3-5,9-11,18-19H2,1-2H3.
What are the key properties of methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate?
methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate has a molecular weight of 555.65 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyclohexylamino)-2-(2-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 71664871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).