ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate

C25H29N5O3 — CID 53186909

IUPACethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(n3c(C4CCCC4)nc4cccnc43)C2)cc1
InChIInChI=1S/C25H29N5O3/c1-2-33-24(31)18-9-11-19(12-10-18)27-25(32)29-15-13-20(16-29)30-22(17-6-3-4-7-17)28-21-8-5-14-26-23(21)30/h5,8-12,14,17,20H,2-4,6-7,13,15-16H2,1H3,(H,27,32)
InChIKeySKCNOXPYNIIISS-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.74
Rot. Bonds5

About ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate

ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 53186909) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID53186909
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nameethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(n3c(C4CCCC4)nc4cccnc43)C2)cc1
InChIInChI=1S/C25H29N5O3/c1-2-33-24(31)18-9-11-19(12-10-18)27-25(32)29-15-13-20(16-29)30-22(17-6-3-4-7-17)28-21-8-5-14-26-23(21)30/h5,8-12,14,17,20H,2-4,6-7,13,15-16H2,1H3,(H,27,32)
InChIKeySKCNOXPYNIIISS-UHFFFAOYSA-N
XLogP4.74
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate (CID 53186909) is ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC(n3c(C4CCCC4)nc4cccnc43)C2)cc1.
What is the InChIKey of ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is SKCNOXPYNIIISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-2-33-24(31)18-9-11-19(12-10-18)27-25(32)29-15-13-20(16-29)30-22(17-6-3-4-7-17)28-21-8-5-14-26-23(21)30/h5,8-12,14,17,20H,2-4,6-7,13,15-16H2,1H3,(H,27,32).
What are the key properties of ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 447.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 53186909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).