CID 89078169

C20H14BCl2N5O — CID 89078169

IUPAC—
SMILES[B]c1ccc(NC(=O)c2cnc3c(c2)nc(Nc2c(Cl)cccc2Cl)n3C)cc1
InChIInChI=1S/C20H14BCl2N5O/c1-28-18-16(26-20(28)27-17-14(22)3-2-4-15(17)23)9-11(10-24-18)19(29)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,25,29)(H,26,27)
InChIKeyFQDSUWUKDBHRTD-UHFFFAOYSA-N
MW422.08 g/mol
LogP4.06
Rot. Bonds4

About CID 89078169

CID 89078169 (PubChem CID 89078169) has the molecular formula C20H14BCl2N5O and a molecular weight of 422.08 g/mol.

Molecular Properties

Compound NameCID 89078169
PubChem CID89078169
Molecular FormulaC20H14BCl2N5O
Molecular Weight422.08 g/mol
Exact Mass421.07
IUPAC Name—
SMILES[B]c1ccc(NC(=O)c2cnc3c(c2)nc(Nc2c(Cl)cccc2Cl)n3C)cc1
InChIInChI=1S/C20H14BCl2N5O/c1-28-18-16(26-20(28)27-17-14(22)3-2-4-15(17)23)9-11(10-24-18)19(29)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,25,29)(H,26,27)
InChIKeyFQDSUWUKDBHRTD-UHFFFAOYSA-N
XLogP4.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.08
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichloroanilino)-3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 45138442
N-cyclohexyl-2-(2,6-dichloroanilino)-N,3-dimethylimidazo[4,5-b]pyridine-6-carboxamide
CID 143962077
7-bromo-N-(3-chlorophenyl)-2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562302
N-(4-tert-butyl-2-pyridinyl)-2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562138
2-(2,6-dichloroanilino)-1-methyl-N-(1-methylcyclohexyl)benzimidazole-5-carboxamide
CID 58562143
N-(4-bromophenyl)-2-(2,6-dimethylanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562326
CID 88573287
CID 88573287
N-(3-chlorophenyl)-2-(2,6-dichloroanilino)pyrimidine-5-carboxamide
CID 109268750
3-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 75450999
N-(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)benzamide
CID 54200170
N-cyclohexyl-2-(2,6-dichloroanilino)-3-methylimidazo[4,5-c]pyridine-6-carboxamide
CID 45138122
6-bromo-N-(2,6-dichlorophenyl)-5-methoxy-3-methylimidazo[4,5-b]pyridin-2-amine
CID 67357231

Frequently Asked Questions

What is the IUPAC name of CID 89078169?
The IUPAC name of CID 89078169 (CID 89078169) is not available.
What is the SMILES notation for CID 89078169?
The canonical SMILES for CID 89078169 is [B]c1ccc(NC(=O)c2cnc3c(c2)nc(Nc2c(Cl)cccc2Cl)n3C)cc1.
What is the InChIKey of CID 89078169?
The InChIKey is FQDSUWUKDBHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BCl2N5O/c1-28-18-16(26-20(28)27-17-14(22)3-2-4-15(17)23)9-11(10-24-18)19(29)25-13-7-5-12(21)6-8-13/h2-10H,1H3,(H,25,29)(H,26,27).
What are the key properties of CID 89078169?
CID 89078169 has a molecular weight of 422.08 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89078169 is sourced from PubChem (CID 89078169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).