3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H24BrN7O — CID 78147078

About 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 78147078) has the molecular formula C23H24BrN7O and a molecular weight of 494.40 g/mol. Its IUPAC name is 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 78147078
• Molecular Formula: C23H24BrN7O
• Molecular Weight: 494.40 g/mol
• Exact Mass: 493.12
• IUPAC Name: 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)C1C2C=CC(C2)C1Nc1c(Br)cnc2nc(-c3cccnc3N3CCCC3)[nH]c12
• InChI: InChI=1S/C23H24BrN7O/c24-15-11-27-22-19(18(15)28-17-13-6-5-12(10-13)16(17)20(25)32)29-21(30-22)14-4-3-7-26-23(14)31-8-1-2-9-31/h3-7,11-13,16-17H,1-2,8-10H2,(H2,25,32)(H2,27,28,29,30)
• InChIKey: IBKKNYVKMNCSDH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 78147078) is 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1c(Br)cnc2nc(-c3cccnc3N3CCCC3)[nH]c12.

What is the InChIKey of 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is IBKKNYVKMNCSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN7O/c24-15-11-27-22-19(18(15)28-17-13-6-5-12(10-13)16(17)20(25)32)29-21(30-22)14-4-3-7-26-23(14)31-8-1-2-9-31/h3-7,11-13,16-17H,1-2,8-10H2,(H2,25,32)(H2,27,28,29,30).

What are the key properties of 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 494.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-bromo-2-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 78147078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).