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

C43H51F5N6OSi — CID 176776461

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

4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine (PubChem CID 176776461) has the molecular formula C43H51F5N6OSi and a molecular weight of 793.01 g/mol. Its IUPAC name is 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
• PubChem CID: 176776461
• Molecular Formula: C43H51F5N6OSi
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.39
• IUPAC Name: 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
• SMILES: [2H]C([2H])(Oc1nc(N2CCCC[C@H]3[C@@H](F)[C@H]32)c2cnc(-c3cc(N)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/C43H51F5N6OSi/c1-23(2)56(24(3)4,25(5)6)15-11-29-34-26(17-33(45)35(29)46)16-28(49)18-31(34)38-37(48)39-32(20-50-38)41(54-14-8-7-10-30-36(47)40(30)54)52-42(51-39)55-22-43-12-9-13-53(43)21-27(44)19-43/h16-18,20,23-25,27,30,36,40H,7-10,12-14,19,21-22,49H2,1-6H3/t27-,30+,36-,40+,43+/m1/s1/i22D2
• InChIKey: BGFYHOSUKYFNRD-XNKJOSFVSA-N
• XLogP: 9.70
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	9.70
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-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine?

The IUPAC name of 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine (CID 176776461) is 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine.

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

The canonical SMILES for 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine is [2H]C([2H])(Oc1nc(N2CCCC[C@H]3[C@@H](F)[C@H]32)c2cnc(-c3cc(N)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 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine?

The InChIKey is BGFYHOSUKYFNRD-XNKJOSFVSA-N. The full InChI is InChI=1S/C43H51F5N6OSi/c1-23(2)56(24(3)4,25(5)6)15-11-29-34-26(17-33(45)35(29)46)16-28(49)18-31(34)38-37(48)39-32(20-50-38)41(54-14-8-7-10-30-36(47)40(30)54)52-42(51-39)55-22-43-12-9-13-53(43)21-27(44)19-43/h16-18,20,23-25,27,30,36,40H,7-10,12-14,19,21-22,49H2,1-6H3/t27-,30+,36-,40+,43+/m1/s1/i22D2.

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

4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine has a molecular weight of 793.01 g/mol, XLogP of 9.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine is sourced from PubChem (CID 176776461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).