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

C22H25N5O3 — CID 95108453

IUPACethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CC[C@@H](n3c(CC)nc4cccnc43)C2)cc1
InChIInChI=1S/C22H25N5O3/c1-3-19-25-18-6-5-12-23-20(18)27(19)17-11-13-26(14-17)22(29)24-16-9-7-15(8-10-16)21(28)30-4-2/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,29)/t17-/m1/s1
InChIKeyJWYFSPHTEUCJGR-QGZVFWFLSA-N
MW407.47 g/mol
LogP3.65
Rot. Bonds5

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

ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 95108453) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID95108453
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CC[C@@H](n3c(CC)nc4cccnc43)C2)cc1
InChIInChI=1S/C22H25N5O3/c1-3-19-25-18-6-5-12-23-20(18)27(19)17-11-13-26(14-17)22(29)24-16-9-7-15(8-10-16)21(28)30-4-2/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,29)/t17-/m1/s1
InChIKeyJWYFSPHTEUCJGR-QGZVFWFLSA-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

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

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Related Compounds

ethyl 2-[[(3S)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 95108456
N-(4-ethoxyphenyl)-4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carboxamide
CID 46286663
3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 53186908
N-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxamide
CID 87050875
ethyl 4-[[4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]benzoate
CID 86809385
N-(2,3-dihydro-1H-inden-5-yl)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carboxamide
CID 53186899
ethyl 2-[[(3R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]acetate
CID 95108474
4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 46286666
ethyl 2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)acetate
CID 79474872
2-ethyl-1-[3-(2-methylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]butan-1-one
CID 53186816
N-[4-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 95108534
N-[4-[3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 53186956

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate (CID 95108453) is ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CC[C@@H](n3c(CC)nc4cccnc43)C2)cc1.
What is the InChIKey of ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is JWYFSPHTEUCJGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-19-25-18-6-5-12-23-20(18)27(19)17-11-13-26(14-17)22(29)24-16-9-7-15(8-10-16)21(28)30-4-2/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,29)/t17-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 4-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-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-[[(3R)-3-(2-ethylimidazo[4,5-b]pyridin-3-yl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 95108453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).