[(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

C18H18BrN7O2 — CID 118643631

About [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

[(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643631) has the molecular formula C18H18BrN7O2 and a molecular weight of 444.29 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118643631
• Molecular Formula: C18H18BrN7O2
• Molecular Weight: 444.29 g/mol
• Exact Mass: 443.07
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: Cn1cc(-c2nc3ncc(Br)c(N[C@H]4[C@@H](OC(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cn1
• InChI: InChI=1S/C18H18BrN7O2/c1-26-7-10(5-22-26)16-24-14-13(11(19)6-21-17(14)25-16)23-12-8-2-3-9(4-8)15(12)28-18(20)27/h2-3,5-9,12,15H,4H2,1H3,(H2,20,27)(H2,21,23,24,25)/t8-,9+,12+,15-/m0/s1
• InChIKey: DSGGJOFMLIRKCZ-NQJNJHLISA-N
• XLogP: 2.57
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.29
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The IUPAC name of [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643631) is [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

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

The canonical SMILES for [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is Cn1cc(-c2nc3ncc(Br)c(N[C@H]4[C@@H](OC(N)=O)[C@@H]5C=C[C@H]4C5)c3[nH]2)cn1.

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

The InChIKey is DSGGJOFMLIRKCZ-NQJNJHLISA-N. The full InChI is InChI=1S/C18H18BrN7O2/c1-26-7-10(5-22-26)16-24-14-13(11(19)6-21-17(14)25-16)23-12-8-2-3-9(4-8)15(12)28-18(20)27/h2-3,5-9,12,15H,4H2,1H3,(H2,20,27)(H2,21,23,24,25)/t8-,9+,12+,15-/m0/s1.

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

[(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 444.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118643631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).