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

C22H25N5O3 — CID 53191246

IUPACethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(c3nc4cccnc4n3CC)C2)cc1
InChIInChI=1S/C22H25N5O3/c1-3-27-19(25-18-6-5-12-23-20(18)27)16-11-13-26(14-16)22(29)24-17-9-7-15(8-10-17)21(28)30-4-2/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,24,29)
InChIKeyWOMASODLUICJME-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.65
Rot. Bonds5

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

ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 53191246) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID53191246
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(c3nc4cccnc4n3CC)C2)cc1
InChIInChI=1S/C22H25N5O3/c1-3-27-19(25-18-6-5-12-23-20(18)27)16-11-13-26(14-16)22(29)24-17-9-7-15(8-10-17)21(28)30-4-2/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,24,29)
InChIKeyWOMASODLUICJME-UHFFFAOYSA-N
XLogP3.65
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate (CID 53191246) is ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC(c3nc4cccnc4n3CC)C2)cc1.
What is the InChIKey of ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is WOMASODLUICJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-27-19(25-18-6-5-12-23-20(18)27)16-11-13-26(14-16)22(29)24-17-9-7-15(8-10-17)21(28)30-4-2/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 53191246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).