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

C23H20BrN7O — CID 71678321

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

(1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 71678321) has the molecular formula C23H20BrN7O and a molecular weight of 490.37 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 71678321
• Molecular Formula: C23H20BrN7O
• Molecular Weight: 490.37 g/mol
• Exact Mass: 489.09
• IUPAC Name: (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)[C@@H]1[C@H](Nc2c(Br)cnc3nc(-c4ccccc4-n4cccn4)[nH]c23)[C@@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C23H20BrN7O/c24-15-11-26-23-20(19(15)28-18-13-7-6-12(10-13)17(18)21(25)32)29-22(30-23)14-4-1-2-5-16(14)31-9-3-8-27-31/h1-9,11-13,17-18H,10H2,(H2,25,32)(H2,26,28,29,30)/t12-,13-,17+,18-/m1/s1
• InChIKey: VQBMLCNCBQUHBO-COCCGSRQSA-N
• XLogP: 3.66
• TPSA: 114.51 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	490.37
LogP ≤ 5	3.66
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 (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 71678321) is (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

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

The canonical SMILES for (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Nc2c(Br)cnc3nc(-c4ccccc4-n4cccn4)[nH]c23)[C@@H]2C=C[C@@H]1C2.

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

The InChIKey is VQBMLCNCBQUHBO-COCCGSRQSA-N. The full InChI is InChI=1S/C23H20BrN7O/c24-15-11-26-23-20(19(15)28-18-13-7-6-12(10-13)17(18)21(25)32)29-22(30-23)14-4-1-2-5-16(14)31-9-3-8-27-31/h1-9,11-13,17-18H,10H2,(H2,25,32)(H2,26,28,29,30)/t12-,13-,17+,18-/m1/s1.

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

(1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 490.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S)-3-[[6-bromo-2-(2-pyrazol-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 71678321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).