methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate

C25H17ClN4O4 — CID 85472744

IUPACmethyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C25H17ClN4O4/c1-33-25(32)15-6-4-14(5-7-15)16-11-20-23(27-13-16)30-22(29-20)18-12-17(8-9-19(18)26)28-24(31)21-3-2-10-34-21/h2-13H,1H3,(H,28,31)(H,27,29,30)
InChIKeyCVSIZPDNLQJWBM-UHFFFAOYSA-N
MW472.89 g/mol
LogP5.58
Rot. Bonds5

About methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate

methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate (PubChem CID 85472744) has the molecular formula C25H17ClN4O4 and a molecular weight of 472.89 g/mol. Its IUPAC name is methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate
PubChem CID85472744
Molecular FormulaC25H17ClN4O4
Molecular Weight472.89 g/mol
Exact Mass472.09
IUPAC Namemethyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C25H17ClN4O4/c1-33-25(32)15-6-4-14(5-7-15)16-11-20-23(27-13-16)30-22(29-20)18-12-17(8-9-19(18)26)28-24(31)21-3-2-10-34-21/h2-13H,1H3,(H,28,31)(H,27,29,30)
InChIKeyCVSIZPDNLQJWBM-UHFFFAOYSA-N
XLogP5.58
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate?
The IUPAC name of methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate (CID 85472744) is methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate is COC(=O)c1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate?
The InChIKey is CVSIZPDNLQJWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O4/c1-33-25(32)15-6-4-14(5-7-15)16-11-20-23(27-13-16)30-22(29-20)18-12-17(8-9-19(18)26)28-24(31)21-3-2-10-34-21/h2-13H,1H3,(H,28,31)(H,27,29,30).
What are the key properties of methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate?
methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate has a molecular weight of 472.89 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzoate is sourced from PubChem (CID 85472744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).