4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine

C44H54F4N6OSi — CID 178101412

About 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine

4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine (PubChem CID 178101412) has the molecular formula C44H54F4N6OSi and a molecular weight of 792.07 g/mol. Its IUPAC name is 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
• PubChem CID: 178101412
• Molecular Formula: C44H54F4N6OSi
• Molecular Weight: 792.07 g/mol
• Exact Mass: 791.44
• IUPAC Name: 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
• SMILES: [2H]C([2H])([2H])N1CC/C(=C\F)[C@](C)(C([2H])([2H])Oc2nc(N3CCCC[C@H]4[C@H](F)[C@H]43)c3cnc(-c4cc(N)cc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1
• InChI: InChI=1S/C44H54F4N6OSi/c1-25(2)56(26(3)4,27(5)6)18-15-31-35(46)13-12-28-19-30(49)20-33(36(28)31)39-38(48)40-34(22-50-39)42(54-16-10-9-11-32-37(47)41(32)54)52-43(51-40)55-24-44(7)23-53(8)17-14-29(44)21-45/h12-13,19-22,25-27,32,37,41H,9-11,14,16-17,23-24,49H2,1-8H3/b29-21+/t32-,37-,41-,44-/m0/s1/i8D3,24D2
• InChIKey: WANINJRUOCWZLI-GJMRSXJUSA-N
• XLogP: 10.18
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.07
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine?

The IUPAC name of 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine (CID 178101412) is 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine.

What is the SMILES notation for 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine?

The canonical SMILES for 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine is [2H]C([2H])([2H])N1CC/C(=C\F)[C@](C)(C([2H])([2H])Oc2nc(N3CCCC[C@H]4[C@H](F)[C@H]43)c3cnc(-c4cc(N)cc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1.

What is the InChIKey of 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine?

The InChIKey is WANINJRUOCWZLI-GJMRSXJUSA-N. The full InChI is InChI=1S/C44H54F4N6OSi/c1-25(2)56(26(3)4,27(5)6)18-15-31-35(46)13-12-28-19-30(49)20-33(36(28)31)39-38(48)40-34(22-50-39)42(54-16-10-9-11-32-37(47)41(32)54)52-43(51-40)55-24-44(7)23-53(8)17-14-29(44)21-45/h12-13,19-22,25-27,32,37,41H,9-11,14,16-17,23-24,49H2,1-8H3/b29-21+/t32-,37-,41-,44-/m0/s1/i8D3,24D2.

What are the key properties of 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine?

4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine has a molecular weight of 792.07 g/mol, XLogP of 10.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine is sourced from PubChem (CID 178101412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).