2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole

C26H34F2N4S — CID 170950906

About 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole

2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole (PubChem CID 170950906) has the molecular formula C26H34F2N4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole
• PubChem CID: 170950906
• Molecular Formula: C26H34F2N4S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.25
• IUPAC Name: 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CN(CCCF)C3)s2)N1CC(C)(C)F
• InChI: InChI=1S/C26H34F2N4S/c1-17-11-21-20-7-4-5-8-22(20)30-23(21)24(32(17)16-26(2,3)28)25-29-13-19(33-25)12-18-14-31(15-18)10-6-9-27/h4-5,7-8,13,17-18,24,30H,6,9-12,14-16H2,1-3H3/t17-,24+/m1/s1
• InChIKey: UJZNZPMYTHRCFH-OSPHWJPCSA-N
• XLogP: 5.54
• TPSA: 35.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole?

The IUPAC name of 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole (CID 170950906) is 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole.

What is the SMILES notation for 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole?

The canonical SMILES for 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CN(CCCF)C3)s2)N1CC(C)(C)F.

What is the InChIKey of 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole?

The InChIKey is UJZNZPMYTHRCFH-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H34F2N4S/c1-17-11-21-20-7-4-5-8-22(20)30-23(21)24(32(17)16-26(2,3)28)25-29-13-19(33-25)12-18-14-31(15-18)10-6-9-27/h4-5,7-8,13,17-18,24,30H,6,9-12,14-16H2,1-3H3/t17-,24+/m1/s1.

What are the key properties of 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole?

2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole has a molecular weight of 472.65 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 170950906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).