ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate

C22H19N5O3 — CID 57393589

IUPACethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C22H19N5O3/c1-2-30-21(28)15-4-3-5-17(12-15)27-22(29)26-16-8-6-14(7-9-16)18-10-11-23-20-19(18)24-13-25-20/h3-13H,2H2,1H3,(H,23,24,25)(H2,26,27,29)
InChIKeyVKUPYUAAOPDZKP-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.45
Rot. Bonds5

About ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate

ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate (PubChem CID 57393589) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
PubChem CID57393589
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Nameethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C22H19N5O3/c1-2-30-21(28)15-4-3-5-17(12-15)27-22(29)26-16-8-6-14(7-9-16)18-10-11-23-20-19(18)24-13-25-20/h3-13H,2H2,1H3,(H,23,24,25)(H2,26,27,29)
InChIKeyVKUPYUAAOPDZKP-UHFFFAOYSA-N
XLogP4.45
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate (CID 57393589) is ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1.
What is the InChIKey of ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is VKUPYUAAOPDZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-2-30-21(28)15-4-3-5-17(12-15)27-22(29)26-16-8-6-14(7-9-16)18-10-11-23-20-19(18)24-13-25-20/h3-13H,2H2,1H3,(H,23,24,25)(H2,26,27,29).
What are the key properties of ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 401.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 57393589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).