tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane

C44H60F2N10O3Si — CID 171613709

About tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane

tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane (PubChem CID 171613709) has the molecular formula C44H60F2N10O3Si and a molecular weight of 843.11 g/mol. Its IUPAC name is tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane
• PubChem CID: 171613709
• Molecular Formula: C44H60F2N10O3Si
• Molecular Weight: 843.11 g/mol
• Exact Mass: 842.46
• IUPAC Name: tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane
• SMILES: Cc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCCC(c5cn[nH]n5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C44H60F2N10O3Si/c1-28-20-35-32(23-49-56(35)36-14-7-8-18-57-36)37(31(28)13-10-19-59-60(5,6)43(2,3)4)40-38(46)39-33(22-47-40)41(54-16-9-12-29(25-54)34-24-48-53-52-34)51-42(50-39)58-27-44-15-11-17-55(44)26-30(45)21-44/h20,22-24,29-30,36H,7-19,21,25-27H2,1-6H3,(H,48,52,53)/t29?,30-,36?,44+/m1/s1
• InChIKey: QKJPCFGUOIRHQV-IZAFCALNSA-N
• XLogP: 8.60
• TPSA: 132.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.11
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane (CID 171613709) is tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane is Cc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCCC(c5cn[nH]n5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane?

The InChIKey is QKJPCFGUOIRHQV-IZAFCALNSA-N. The full InChI is InChI=1S/C44H60F2N10O3Si/c1-28-20-35-32(23-49-56(35)36-14-7-8-18-57-36)37(31(28)13-10-19-59-60(5,6)43(2,3)4)40-38(46)39-33(22-47-40)41(54-16-9-12-29(25-54)34-24-48-53-52-34)51-42(50-39)58-27-44-15-11-17-55(44)26-30(45)21-44/h20,22-24,29-30,36H,7-19,21,25-27H2,1-6H3,(H,48,52,53)/t29?,30-,36?,44+/m1/s1.

What are the key properties of tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane?

tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane has a molecular weight of 843.11 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(2H-triazol-4-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]propoxy]-dimethylsilane is sourced from PubChem (CID 171613709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).