tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate

C26H32F2N4O2S — CID 170950874

About tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate (PubChem CID 170950874) has the molecular formula C26H32F2N4O2S and a molecular weight of 502.63 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 170950874
• Molecular Formula: C26H32F2N4O2S
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.22
• IUPAC Name: tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(F)F
• InChI: InChI=1S/C26H32F2N4O2S/c1-15-9-19-18-7-5-6-8-20(18)30-22(19)23(32(15)14-21(27)28)24-29-11-17(35-24)10-16-12-31(13-16)25(33)34-26(2,3)4/h5-8,11,15-16,21,23,30H,9-10,12-14H2,1-4H3/t15-,23+/m1/s1
• InChIKey: TUJDBBVSVDZIEJ-CMJOXMDJSA-N
• XLogP: 5.63
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate (CID 170950874) is tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(CC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(F)F.

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

The InChIKey is TUJDBBVSVDZIEJ-CMJOXMDJSA-N. The full InChI is InChI=1S/C26H32F2N4O2S/c1-15-9-19-18-7-5-6-8-20(18)30-22(19)23(32(15)14-21(27)28)24-29-11-17(35-24)10-16-12-31(13-16)25(33)34-26(2,3)4/h5-8,11,15-16,21,23,30H,9-10,12-14H2,1-4H3/t15-,23+/m1/s1.

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

tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 170950874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).