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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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).