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

C21H21BrClN7O3S — CID 118643606

About [(1S,2S,3R,4R)-3-[[6-bromo-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118643606) has the molecular formula C21H21BrClN7O3S and a molecular weight of 566.87 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[[6-bromo-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118643606
• Molecular Formula: C21H21BrClN7O3S
• Molecular Weight: 566.87 g/mol
• Exact Mass: 565.03
• IUPAC Name: [(1S,2S,3R,4R)-3-[[6-bromo-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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(Br)cnc3nc(-c4sc(N5CCOCC5)nc4Cl)[nH]c23)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C21H21BrClN7O3S/c22-11-8-25-18-14(13(11)26-12-9-1-2-10(7-9)15(12)33-20(24)31)27-19(29-18)16-17(23)28-21(34-16)30-3-5-32-6-4-30/h1-2,8-10,12,15H,3-7H2,(H2,24,31)(H2,25,26,27,29)/t9-,10+,12+,15-/m0/s1
• InChIKey: QZSRDVISLDPVQT-MAWWSGROSA-N
• XLogP: 3.78
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118643606) is [(1S,2S,3R,4R)-3-[[6-bromo-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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(Br)cnc3nc(-c4sc(N5CCOCC5)nc4Cl)[nH]c23)[C@H]2C=C[C@@H]1C2.

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

The InChIKey is QZSRDVISLDPVQT-MAWWSGROSA-N. The full InChI is InChI=1S/C21H21BrClN7O3S/c22-11-8-25-18-14(13(11)26-12-9-1-2-10(7-9)15(12)33-20(24)31)27-19(29-18)16-17(23)28-21(34-16)30-3-5-32-6-4-30/h1-2,8-10,12,15H,3-7H2,(H2,24,31)(H2,25,26,27,29)/t9-,10+,12+,15-/m0/s1.

What are the key properties of [(1S,2S,3R,4R)-3-[[6-bromo-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-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-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 566.87 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R)-3-[[6-bromo-2-(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118643606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).