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]-5-ethynyl-6-fluoronaphthalen-2-amine

C35H34F4N6O — CID 178101234

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]-5-ethynyl-6-fluoronaphthalen-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]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 178101234) has the molecular formula C35H34F4N6O and a molecular weight of 635.72 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]-5-ethynyl-6-fluoronaphthalen-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]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 178101234
• Molecular Formula: C35H34F4N6O
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.30
• 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]-5-ethynyl-6-fluoronaphthalen-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)c45)c(F)c3n2)C1
• InChI: InChI=1S/C35H34F4N6O/c1-4-22-26(37)9-8-19-13-21(40)14-24(27(19)22)30-29(39)31-25(16-41-30)33(45-11-6-5-7-23-28(38)32(23)45)43-34(42-31)46-18-35(2)17-44(3)12-10-20(35)15-36/h1,8-9,13-16,23,28,32H,5-7,10-12,17-18,40H2,2-3H3/b20-15+/t23-,28-,32-,35-/m0/s1/i3D3,18D2
• InChIKey: OVZUQJTYWNMHAC-KIPWGJJESA-N
• XLogP: 6.59
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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]-5-ethynyl-6-fluoronaphthalen-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]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 178101234) 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]-5-ethynyl-6-fluoronaphthalen-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]-5-ethynyl-6-fluoronaphthalen-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]-5-ethynyl-6-fluoronaphthalen-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)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]-5-ethynyl-6-fluoronaphthalen-2-amine?

The InChIKey is OVZUQJTYWNMHAC-KIPWGJJESA-N. The full InChI is InChI=1S/C35H34F4N6O/c1-4-22-26(37)9-8-19-13-21(40)14-24(27(19)22)30-29(39)31-25(16-41-30)33(45-11-6-5-7-23-28(38)32(23)45)43-34(42-31)46-18-35(2)17-44(3)12-10-20(35)15-36/h1,8-9,13-16,23,28,32H,5-7,10-12,17-18,40H2,2-3H3/b20-15+/t23-,28-,32-,35-/m0/s1/i3D3,18D2.

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]-5-ethynyl-6-fluoronaphthalen-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]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 635.72 g/mol, XLogP of 6.59, 6 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]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 178101234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).