4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H35F4N7O2 — CID 178065423

About 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 178065423) has the molecular formula C37H35F4N7O2 and a molecular weight of 685.73 g/mol. Its IUPAC name is 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 178065423
• Molecular Formula: C37H35F4N7O2
• Molecular Weight: 685.73 g/mol
• Exact Mass: 685.28
• IUPAC Name: 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-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(C)CN(C)CCC5=C(F)F)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C37H35F4N7O2/c1-5-23-27(38)9-6-19-12-22(49)13-24(28(19)23)29-31(39)33-30(25-16-47(4)45-32(25)29)35(48-14-20-7-8-21(15-48)42-20)44-36(43-33)50-18-37(2)17-46(3)11-10-26(37)34(40)41/h1,6,9,12-13,16,20-21,42,49H,7-8,10-11,14-15,17-18H2,2-4H3/t20-,21+,37-/m1/s1
• InChIKey: WKWFUXZOOBGPKE-NLADZYEQSA-N
• XLogP: 6.11
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.73
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178065423) is 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-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(C)CN(C)CCC5=C(F)F)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is WKWFUXZOOBGPKE-NLADZYEQSA-N. The full InChI is InChI=1S/C37H35F4N7O2/c1-5-23-27(38)9-6-19-12-22(49)13-24(28(19)23)29-31(39)33-30(25-16-47(4)45-32(25)29)35(48-14-20-7-8-21(15-48)42-20)44-36(43-33)50-18-37(2)17-46(3)11-10-26(37)34(40)41/h1,6,9,12-13,16,20-21,42,49H,7-8,10-11,14-15,17-18H2,2-4H3/t20-,21+,37-/m1/s1.

What are the key properties of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 685.73 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(3R)-4-(difluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 178065423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).