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

C42H48F6N6O2Si — CID 176776429

About 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine (PubChem CID 176776429) has the molecular formula C42H48F6N6O2Si and a molecular weight of 812.97 g/mol. Its IUPAC name is 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
• PubChem CID: 176776429
• Molecular Formula: C42H48F6N6O2Si
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.36
• IUPAC Name: 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
• SMILES: [2H]C([2H])(Oc1nc(N2CCOC[C@H]3[C@@H]2C3(F)F)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/C42H48F6N6O2Si/c1-22(2)57(23(3)4,24(5)6)13-8-28-33-25(15-32(44)34(28)45)14-27(49)16-29(33)36-35(46)37-30(18-50-36)39(54-11-12-55-20-31-38(54)42(31,47)48)52-40(51-37)56-21-41-9-7-10-53(41)19-26(43)17-41/h14-16,18,22-24,26,31,38H,7,9-12,17,19-21,49H2,1-6H3/t26-,31+,38-,41+/m1/s1/i21D2
• InChIKey: ZTITXTXXLOAADJ-WDCDPEBJSA-N
• XLogP: 8.84
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine (CID 176776429) is 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine is [2H]C([2H])(Oc1nc(N2CCOC[C@H]3[C@@H]2C3(F)F)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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine?

The InChIKey is ZTITXTXXLOAADJ-WDCDPEBJSA-N. The full InChI is InChI=1S/C42H48F6N6O2Si/c1-22(2)57(23(3)4,24(5)6)13-8-28-33-25(15-32(44)34(28)45)14-27(49)16-29(33)36-35(46)37-30(18-50-36)39(54-11-12-55-20-31-38(54)42(31,47)48)52-40(51-37)56-21-41-9-7-10-53(41)19-26(43)17-41/h14-16,18,22-24,26,31,38H,7,9-12,17,19-21,49H2,1-6H3/t26-,31+,38-,41+/m1/s1/i21D2.

What are the key properties of 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine has a molecular weight of 812.97 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-[(1R,7R)-8,8-difluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine is sourced from PubChem (CID 176776429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).