[5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite

C37H36F5N6O6P — CID 170375146

About [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite

[5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite (PubChem CID 170375146) has the molecular formula C37H36F5N6O6P and a molecular weight of 786.70 g/mol. Its IUPAC name is [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite
• PubChem CID: 170375146
• Molecular Formula: C37H36F5N6O6P
• Molecular Weight: 786.70 g/mol
• Exact Mass: 786.24
• IUPAC Name: [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite
• SMILES: C#Cc1c(F)ccc2cc(OCOP(O)O)cc(-c3ncc4c(N5CC6CC(C5)N6C=O)nc(OCC5(CN6CCC(C(F)(F)F)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H36F5N6O6P/c1-2-26-29(38)4-3-21-11-25(53-20-54-55(50)51)13-27(30(21)26)32-31(39)33-28(14-43-32)34(47-15-23-12-24(16-47)48(23)19-49)45-35(44-33)52-18-36(7-8-36)17-46-9-5-22(6-10-46)37(40,41)42/h1,3-4,11,13-14,19,22-24,50-51H,5-10,12,15-18,20H2
• InChIKey: NCIYEHIZQUOTFB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite?

The IUPAC name of [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite (CID 170375146) is [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite.

What is the SMILES notation for [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite?

The canonical SMILES for [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite is C#Cc1c(F)ccc2cc(OCOP(O)O)cc(-c3ncc4c(N5CC6CC(C5)N6C=O)nc(OCC5(CN6CCC(C(F)(F)F)CC6)CC5)nc4c3F)c12.

What is the InChIKey of [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite?

The InChIKey is NCIYEHIZQUOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F5N6O6P/c1-2-26-29(38)4-3-21-11-25(53-20-54-55(50)51)13-27(30(21)26)32-31(39)33-28(14-43-32)34(47-15-23-12-24(16-47)48(23)19-49)45-35(44-33)52-18-36(7-8-36)17-46-9-5-22(6-10-46)37(40,41)42/h1,3-4,11,13-14,19,22-24,50-51H,5-10,12,15-18,20H2.

What are the key properties of [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite?

[5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite has a molecular weight of 786.70 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethynyl-6-fluoro-4-[8-fluoro-4-(6-formyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxymethyl dihydrogen phosphite is sourced from PubChem (CID 170375146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).