methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate

C23H20FN5O3 — CID 53004160

IUPACmethyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCn1c(-c2ccc(F)cc2)nc2cccnc21
InChIInChI=1S/C23H20FN5O3/c1-32-22(30)17-5-2-3-6-18(17)28-23(31)26-13-14-29-20(15-8-10-16(24)11-9-15)27-19-7-4-12-25-21(19)29/h2-12H,13-14H2,1H3,(H2,26,28,31)
InChIKeyXXDZVXDKQXXABW-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.85
Rot. Bonds6

About methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate

methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate (PubChem CID 53004160) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate
PubChem CID53004160
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Namemethyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCCn1c(-c2ccc(F)cc2)nc2cccnc21
InChIInChI=1S/C23H20FN5O3/c1-32-22(30)17-5-2-3-6-18(17)28-23(31)26-13-14-29-20(15-8-10-16(24)11-9-15)27-19-7-4-12-25-21(19)29/h2-12H,13-14H2,1H3,(H2,26,28,31)
InChIKeyXXDZVXDKQXXABW-UHFFFAOYSA-N
XLogP3.85
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
methyl 2-{[(3H-imidazo[4,5-b]pyridin-2-ylthio)acetyl]amino}benzoate
CID 934900
Imidazo[1,2-a]pyridine-6-carboxylic acid, 2-(3-aminophenyl)-, methyl ester
CID 3845864
Methyl 3-[2-(dipropylamino)-2-oxoethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 10739343
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
1-Methylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10672408
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-b]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10767540
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-b]pyridin-3-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10815093
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate (CID 53004160) is methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCn1c(-c2ccc(F)cc2)nc2cccnc21.
What is the InChIKey of methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate?
The InChIKey is XXDZVXDKQXXABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-32-22(30)17-5-2-3-6-18(17)28-23(31)26-13-14-29-20(15-8-10-16(24)11-9-15)27-19-7-4-12-25-21(19)29/h2-12H,13-14H2,1H3,(H2,26,28,31).
What are the key properties of methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate?
methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate has a molecular weight of 433.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethylcarbamoylamino]benzoate is sourced from PubChem (CID 53004160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).