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

C26H25FN4O3 — CID 46360192

IUPACethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc3cccnc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H25FN4O3/c1-2-34-26(33)19-10-14-21(15-11-19)29-24(32)7-3-6-23-30-22-5-4-16-28-25(22)31(23)17-18-8-12-20(27)13-9-18/h4-5,8-16H,2-3,6-7,17H2,1H3,(H,29,32)
InChIKeyQANFAULTOZXNHF-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.76
Rot. Bonds9

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

ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate (PubChem CID 46360192) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate
PubChem CID46360192
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Nameethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc3cccnc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H25FN4O3/c1-2-34-26(33)19-10-14-21(15-11-19)29-24(32)7-3-6-23-30-22-5-4-16-28-25(22)31(23)17-18-8-12-20(27)13-9-18/h4-5,8-16H,2-3,6-7,17H2,1H3,(H,29,32)
InChIKeyQANFAULTOZXNHF-UHFFFAOYSA-N
XLogP4.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate?
The IUPAC name of ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate (CID 46360192) is ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCc2nc3cccnc3n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate?
The InChIKey is QANFAULTOZXNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-2-34-26(33)19-10-14-21(15-11-19)29-24(32)7-3-6-23-30-22-5-4-16-28-25(22)31(23)17-18-8-12-20(27)13-9-18/h4-5,8-16H,2-3,6-7,17H2,1H3,(H,29,32).
What are the key properties of ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate?
ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate has a molecular weight of 460.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]butanoylamino]benzoate is sourced from PubChem (CID 46360192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).