4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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

C43H43F6N7O3 — CID 178038152

About 4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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 178038152) has the molecular formula C43H43F6N7O3 and a molecular weight of 819.85 g/mol. Its IUPAC name is 4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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: 178038152
• Molecular Formula: C43H43F6N7O3
• Molecular Weight: 819.85 g/mol
• Exact Mass: 819.33
• IUPAC Name: 4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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(CN6CCC(=C(F)F)CC6)CC5(F)F)nc(N5C6CCC5CN(CCCOC)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C43H43F6N7O3/c1-4-29-32(44)9-6-25-16-28(57)17-30(33(25)29)34-36(45)38-35(31-20-53(2)52-37(31)34)40(56-26-7-8-27(56)19-55(18-26)12-5-15-58-3)51-41(50-38)59-23-42(21-43(42,48)49)22-54-13-10-24(11-14-54)39(46)47/h1,6,9,16-17,20,26-27,57H,5,7-8,10-15,18-19,21-23H2,2-3H3/t26?,27?,42-/m1/s1
• InChIKey: VUOKKZFUKIQTPH-HGKPDESUSA-N
• XLogP: 7.64
• TPSA: 92.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.85
LogP ≤ 5	7.64
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)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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 178038152) is 4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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(CN6CCC(=C(F)F)CC6)CC5(F)F)nc(N5C6CCC5CN(CCCOC)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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 VUOKKZFUKIQTPH-HGKPDESUSA-N. The full InChI is InChI=1S/C43H43F6N7O3/c1-4-29-32(44)9-6-25-16-28(57)17-30(33(25)29)34-36(45)38-35(31-20-53(2)52-37(31)34)40(56-26-7-8-27(56)19-55(18-26)12-5-15-58-3)51-41(50-38)59-23-42(21-43(42,48)49)22-54-13-10-24(11-14-54)39(46)47/h1,6,9,16-17,20,26-27,57H,5,7-8,10-15,18-19,21-23H2,2-3H3/t26?,27?,42-/m1/s1.

What are the key properties of 4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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 819.85 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[(1R)-1-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-2,2-difluorocyclopropyl]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 178038152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).