[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane

C38H44F2N4OSSi — CID 170950876

About [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane

[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane (PubChem CID 170950876) has the molecular formula C38H44F2N4OSSi and a molecular weight of 670.95 g/mol. Its IUPAC name is [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
• PubChem CID: 170950876
• Molecular Formula: C38H44F2N4OSSi
• Molecular Weight: 670.95 g/mol
• Exact Mass: 670.30
• IUPAC Name: [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CNC3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H44F2N4OSSi/c1-26-19-32-31-17-11-12-18-33(31)43-34(32)35(36-42-23-28(46-36)20-27-21-41-22-27)44(26)24-38(39,40)25-45-47(37(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-18,23,26-27,35,41,43H,19-22,24-25H2,1-4H3/t26-,35+/m1/s1
• InChIKey: YSDTXBROICIVJE-IJAHGLKVSA-N
• XLogP: 6.93
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.95
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane?

The IUPAC name of [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane (CID 170950876) is [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane.

What is the SMILES notation for [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane?

The canonical SMILES for [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CNC3)s2)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane?

The InChIKey is YSDTXBROICIVJE-IJAHGLKVSA-N. The full InChI is InChI=1S/C38H44F2N4OSSi/c1-26-19-32-31-17-11-12-18-33(31)43-34(32)35(36-42-23-28(46-36)20-27-21-41-22-27)44(26)24-38(39,40)25-45-47(37(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-18,23,26-27,35,41,43H,19-22,24-25H2,1-4H3/t26-,35+/m1/s1.

What are the key properties of [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane?

[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane has a molecular weight of 670.95 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 170950876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).