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

C22H25ClN8O2 — CID 118643616

About [(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-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-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643616) has the molecular formula C22H25ClN8O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-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-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118643616
• Molecular Formula: C22H25ClN8O2
• Molecular Weight: 468.95 g/mol
• Exact Mass: 468.18
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: NC(=O)O[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4cnn(C5CCNCC5)c4)[nH]c23)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C22H25ClN8O2/c23-15-9-26-21-18(17(15)28-16-11-1-2-12(7-11)19(16)33-22(24)32)29-20(30-21)13-8-27-31(10-13)14-3-5-25-6-4-14/h1-2,8-12,14,16,19,25H,3-7H2,(H2,24,32)(H2,26,28,29,30)/t11-,12+,16+,19-/m0/s1
• InChIKey: BNXKESFOIAMIEY-DTHYQEAVSA-N
• XLogP: 2.85
• TPSA: 135.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.95
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-chloro-2-(1-piperidin-4-ylpyrazol-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-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643616) is [(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-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-chloro-2-(1-piperidin-4-ylpyrazol-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-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is NC(=O)O[C@@H]1[C@H](Nc2c(Cl)cnc3nc(-c4cnn(C5CCNCC5)c4)[nH]c23)[C@H]2C=C[C@@H]1C2.

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

The InChIKey is BNXKESFOIAMIEY-DTHYQEAVSA-N. The full InChI is InChI=1S/C22H25ClN8O2/c23-15-9-26-21-18(17(15)28-16-11-1-2-12(7-11)19(16)33-22(24)32)29-20(30-21)13-8-27-31(10-13)14-3-5-25-6-4-14/h1-2,8-12,14,16,19,25H,3-7H2,(H2,24,32)(H2,26,28,29,30)/t11-,12+,16+,19-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-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-chloro-2-(1-piperidin-4-ylpyrazol-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 468.95 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[6-chloro-2-(1-piperidin-4-ylpyrazol-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 118643616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).