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

C21H17N5O3 — CID 57397067

IUPACmethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C21H17N5O3/c1-29-20(27)14-3-2-4-16(11-14)26-21(28)25-15-7-5-13(6-8-15)17-9-10-22-19-18(17)23-12-24-19/h2-12H,1H3,(H,22,23,24)(H2,25,26,28)
InChIKeyKOIZCQULZQIWHY-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.06
Rot. Bonds4

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

methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate (PubChem CID 57397067) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
PubChem CID57397067
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C21H17N5O3/c1-29-20(27)14-3-2-4-16(11-14)26-21(28)25-15-7-5-13(6-8-15)17-9-10-22-19-18(17)23-12-24-19/h2-12H,1H3,(H,22,23,24)(H2,25,26,28)
InChIKeyKOIZCQULZQIWHY-UHFFFAOYSA-N
XLogP4.06
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate (CID 57397067) is methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1.
What is the InChIKey of methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is KOIZCQULZQIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-29-20(27)14-3-2-4-16(11-14)26-21(28)25-15-7-5-13(6-8-15)17-9-10-22-19-18(17)23-12-24-19/h2-12H,1H3,(H,22,23,24)(H2,25,26,28).
What are the key properties of methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate?
methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 387.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 57397067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).