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

C40H41F5N6O3 — CID 171073288

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

4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171073288) has the molecular formula C40H41F5N6O3 and a molecular weight of 748.80 g/mol. Its IUPAC name is 4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171073288
• Molecular Formula: C40H41F5N6O3
• Molecular Weight: 748.80 g/mol
• Exact Mass: 748.32
• IUPAC Name: 4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(C7CC7)(C(F)(F)F)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H41F5N6O3/c1-3-27-29(41)9-4-22-16-26(52)17-28(30(22)27)33-32(42)34-31(36(47-33)53-2)35(51-18-24-7-8-25(19-51)46-24)49-37(48-34)54-21-38(10-11-38)20-50-14-12-39(13-15-50,23-5-6-23)40(43,44)45/h1,4,9,16-17,23-25,46,52H,5-8,10-15,18-21H2,2H3
• InChIKey: YWCSKACYYFBHCS-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.80
LogP ≤ 5	6.97
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-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171073288) is 4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(C7CC7)(C(F)(F)F)CC6)CC5)nc4c3F)c12.

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

The InChIKey is YWCSKACYYFBHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F5N6O3/c1-3-27-29(41)9-4-22-16-26(52)17-28(30(22)27)33-32(42)34-31(36(47-33)53-2)35(51-18-24-7-8-25(19-51)46-24)49-37(48-34)54-21-38(10-11-38)20-50-14-12-39(13-15-50,23-5-6-23)40(43,44)45/h1,4,9,16-17,23-25,46,52H,5-8,10-15,18-21H2,2H3.

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

4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 748.80 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[[4-cyclopropyl-4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171073288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).