3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H17Cl2N5O — CID 123466647

IUPAC3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES[H]/N=C(/c1c(Cl)cnc2nc(-c3ccc(Cl)cc3)[nH]c12)C1C2C=CC(C2)C1C(N)=O
InChIInChI=1S/C21H17Cl2N5O/c22-12-5-3-9(4-6-12)20-27-18-16(13(23)8-26-21(18)28-20)17(24)14-10-1-2-11(7-10)15(14)19(25)29/h1-6,8,10-11,14-15,24H,7H2,(H2,25,29)(H,26,27,28)/b24-17+
InChIKeyOAUXMKSARVZUOD-JJIBRWJFSA-N
MW426.31 g/mol
LogP4.22
Rot. Bonds4

About 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 123466647) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID123466647
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES[H]/N=C(/c1c(Cl)cnc2nc(-c3ccc(Cl)cc3)[nH]c12)C1C2C=CC(C2)C1C(N)=O
InChIInChI=1S/C21H17Cl2N5O/c22-12-5-3-9(4-6-12)20-27-18-16(13(23)8-26-21(18)28-20)17(24)14-10-1-2-11(7-10)15(14)19(25)29/h1-6,8,10-11,14-15,24H,7H2,(H2,25,29)(H,26,27,28)/b24-17+
InChIKeyOAUXMKSARVZUOD-JJIBRWJFSA-N
XLogP4.22
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 123466647) is 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is [H]/N=C(/c1c(Cl)cnc2nc(-c3ccc(Cl)cc3)[nH]c12)C1C2C=CC(C2)C1C(N)=O.
What is the InChIKey of 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is OAUXMKSARVZUOD-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c22-12-5-3-9(4-6-12)20-27-18-16(13(23)8-26-21(18)28-20)17(24)14-10-1-2-11(7-10)15(14)19(25)29/h1-6,8,10-11,14-15,24H,7H2,(H2,25,29)(H,26,27,28)/b24-17+.
What are the key properties of 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 426.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(4-chlorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboximidoyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 123466647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).