4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C42H42F5N7O3 — CID 178038226

About 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 178038226) has the molecular formula C42H42F5N7O3 and a molecular weight of 787.83 g/mol. Its IUPAC name is 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 178038226
• Molecular Formula: C42H42F5N7O3
• Molecular Weight: 787.83 g/mol
• Exact Mass: 787.33
• IUPAC Name: 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@]5(CN6CC7C(F)C7C6)CC5(F)F)nc(N5C6CCC5CN(CCCOC)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C42H42F5N7O3/c1-4-26-31(43)9-6-22-12-25(55)13-27(32(22)26)33-36(45)38-34(30-16-51(2)50-37(30)33)39(54-23-7-8-24(54)15-52(14-23)10-5-11-56-3)49-40(48-38)57-21-41(19-42(41,46)47)20-53-17-28-29(18-53)35(28)44/h1,6,9,12-13,16,23-24,28-29,35,55H,5,7-8,10-11,14-15,17-21H2,2-3H3/t23?,24?,28?,29?,35?,41-/m1/s1
• InChIKey: GOXFLLLVQDZBOZ-OFZJWUSLSA-N
• XLogP: 6.30
• TPSA: 92.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.83
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178038226) is 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@]5(CN6CC7C(F)C7C6)CC5(F)F)nc(N5C6CCC5CN(CCCOC)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is GOXFLLLVQDZBOZ-OFZJWUSLSA-N. The full InChI is InChI=1S/C42H42F5N7O3/c1-4-26-31(43)9-6-22-12-25(55)13-27(32(22)26)33-36(45)38-34(30-16-51(2)50-37(30)33)39(54-23-7-8-24(54)15-52(14-23)10-5-11-56-3)49-40(48-38)57-21-41(19-42(41,46)47)20-53-17-28-29(18-53)35(28)44/h1,6,9,12-13,16,23-24,28-29,35,55H,5,7-8,10-11,14-15,17-21H2,2-3H3/t23?,24?,28?,29?,35?,41-/m1/s1.

What are the key properties of 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 787.83 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[(1R)-2,2-difluoro-1-[(6-fluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclopropyl]methoxy]-5-fluoro-9-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 178038226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).