4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C43H43F4N7O3 — CID 178037788

About 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 178037788) has the molecular formula C43H43F4N7O3 and a molecular weight of 781.86 g/mol. Its IUPAC name is 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 178037788
• Molecular Formula: C43H43F4N7O3
• Molecular Weight: 781.86 g/mol
• Exact Mass: 781.34
• IUPAC Name: 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CCC7(C6)CC7(F)F)CC5)nc(N5C6CCC5CN(CC5COC5)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C43H43F4N7O3/c1-3-29-32(44)7-4-25-12-28(55)13-30(33(25)29)34-36(45)38-35(31-17-51(2)50-37(31)34)39(54-26-5-6-27(54)16-53(15-26)14-24-18-56-19-24)49-40(48-38)57-23-41(8-9-41)21-52-11-10-42(22-52)20-43(42,46)47/h1,4,7,12-13,17,24,26-27,55H,5-6,8-11,14-16,18-23H2,2H3
• InChIKey: AFJXQQIUMQDOND-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 92.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.86
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178037788) is 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CCC7(C6)CC7(F)F)CC5)nc(N5C6CCC5CN(CC5COC5)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is AFJXQQIUMQDOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F4N7O3/c1-3-29-32(44)7-4-25-12-28(55)13-30(33(25)29)34-36(45)38-35(31-17-51(2)50-37(31)34)39(54-26-5-6-27(54)16-53(15-26)14-24-18-56-19-24)49-40(48-38)57-23-41(8-9-41)21-52-11-10-42(22-52)20-43(42,46)47/h1,4,7,12-13,17,24,26-27,55H,5-6,8-11,14-16,18-23H2,2H3.

What are the key properties of 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 781.86 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[1-[(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)methyl]cyclopropyl]methoxy]-5-fluoro-2-methyl-9-[3-(oxetan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 178037788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).