3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H29ClN6O — CID 123414323

About 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 123414323) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 123414323
• Molecular Formula: C24H29ClN6O
• Molecular Weight: 452.99 g/mol
• Exact Mass: 452.21
• IUPAC Name: 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CCC(CC1C2C=CC(C2)C1C(=O)N(C)C)c1c(Cl)cnc2nc(-c3cnn(C)c3)[nH]c12
• InChI: InChI=1S/C24H29ClN6O/c1-5-13(9-17-14-6-7-15(8-14)19(17)24(32)30(2)3)20-18(25)11-26-23-21(20)28-22(29-23)16-10-27-31(4)12-16/h6-7,10-15,17,19H,5,8-9H2,1-4H3,(H,26,28,29)
• InChIKey: OEWGQAPYEBHPRF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.99
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 123414323) is 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CCC(CC1C2C=CC(C2)C1C(=O)N(C)C)c1c(Cl)cnc2nc(-c3cnn(C)c3)[nH]c12.

What is the InChIKey of 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is OEWGQAPYEBHPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O/c1-5-13(9-17-14-6-7-15(8-14)19(17)24(32)30(2)3)20-18(25)11-26-23-21(20)28-22(29-23)16-10-27-31(4)12-16/h6-7,10-15,17,19H,5,8-9H2,1-4H3,(H,26,28,29).

What are the key properties of 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-chloro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]butyl]-N,N-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 123414323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).