N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine

C55H56F6N6O2Si — CID 176776124

About N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine

N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine (PubChem CID 176776124) has the molecular formula C55H56F6N6O2Si and a molecular weight of 977.18 g/mol. Its IUPAC name is N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine.

Molecular Properties

• Compound Name: N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine
• PubChem CID: 176776124
• Molecular Formula: C55H56F6N6O2Si
• Molecular Weight: 977.18 g/mol
• Exact Mass: 976.43
• IUPAC Name: N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine
• SMILES: [2H]C([2H])(Oc1nc(N2CCCO[C@@H]3[C@H]2C3(F)F)c2cnc(-c3cc(N=C(c4ccccc4)c4ccccc4)cc4cc(F)c(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C55H56F6N6O2Si/c1-32(2)70(33(3)4,34(5)6)24-19-40-44-37(26-43(57)45(40)58)25-39(63-47(35-15-9-7-10-16-35)36-17-11-8-12-18-36)27-41(44)48-46(59)49-42(29-62-48)52(67-22-14-23-68-51-50(67)55(51,60)61)65-53(64-49)69-31-54-20-13-21-66(54)30-38(56)28-54/h7-12,15-18,25-27,29,32-34,38,50-51H,13-14,20-23,28,30-31H2,1-6H3/t38-,50+,51-,54+/m1/s1/i31D2
• InChIKey: AICGBUYZIQNAQA-FLOROTOPSA-N
• XLogP: 12.57
• TPSA: 75.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.18
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

The IUPAC name of N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine (CID 176776124) is N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine.

What is the SMILES notation for N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

The canonical SMILES for N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine is [2H]C([2H])(Oc1nc(N2CCCO[C@@H]3[C@H]2C3(F)F)c2cnc(-c3cc(N=C(c4ccccc4)c4ccccc4)cc4cc(F)c(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

The InChIKey is AICGBUYZIQNAQA-FLOROTOPSA-N. The full InChI is InChI=1S/C55H56F6N6O2Si/c1-32(2)70(33(3)4,34(5)6)24-19-40-44-37(26-43(57)45(40)58)25-39(63-47(35-15-9-7-10-16-35)36-17-11-8-12-18-36)27-41(44)48-46(59)49-42(29-62-48)52(67-22-14-23-68-51-50(67)55(51,60)61)65-53(64-49)69-31-54-20-13-21-66(54)30-38(56)28-54/h7-12,15-18,25-27,29,32-34,38,50-51H,13-14,20-23,28,30-31H2,1-6H3/t38-,50+,51-,54+/m1/s1/i31D2.

What are the key properties of N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine?

N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine has a molecular weight of 977.18 g/mol, XLogP of 12.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-8,8-difluoro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]-1,1-diphenylmethanimine is sourced from PubChem (CID 176776124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).