4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H34F6N6O3 — CID 171073400

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171073400) has the molecular formula C36H34F6N6O3 and a molecular weight of 712.70 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171073400
• Molecular Formula: C36H34F6N6O3
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.26
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(F)(F)F)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C36H34F6N6O3/c1-2-24-26(38)6-3-19-13-23(49)14-25(27(19)24)30-29(39)31-28(33(44-30)51-36(40,41)42)32(48-15-21-4-5-22(16-48)43-21)46-34(45-31)50-18-35(9-10-35)17-47-11-7-20(37)8-12-47/h1,3,6,13-14,20-22,43,49H,4-5,7-12,15-18H2
• InChIKey: OFDKEAJUJYLGBI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	6.24
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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171073400) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(F)(F)F)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is OFDKEAJUJYLGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N6O3/c1-2-24-26(38)6-3-19-13-23(49)14-25(27(19)24)30-29(39)31-28(33(44-30)51-36(40,41)42)32(48-15-21-4-5-22(16-48)43-21)46-34(45-31)50-18-35(9-10-35)17-47-11-7-20(37)8-12-47/h1,3,6,13-14,20-22,43,49H,4-5,7-12,15-18H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 712.70 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171073400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).