N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol

C56H69BrN8O2 — CID 164997555

About N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol

N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol (PubChem CID 164997555) has the molecular formula C56H69BrN8O2 and a molecular weight of 966.13 g/mol. Its IUPAC name is N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol.

Molecular Properties

• Compound Name: N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol
• PubChem CID: 164997555
• Molecular Formula: C56H69BrN8O2
• Molecular Weight: 966.13 g/mol
• Exact Mass: 964.47
• IUPAC Name: N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(NC3CN(CCO)C3)nc2)N1C12CC(C1)C2.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(NC3CNC3)nc2)N1C12CC(C1)C2.OCCBr
• InChI: InChI=1S/C28H34N4O.C26H30N4.C2H5BrO/c1-18-10-24-23-5-3-2-4-20(23)11-25(24)27(32(18)28-12-19(13-28)14-28)21-6-7-26(29-15-21)30-22-16-31(17-22)8-9-33;1-16-8-22-21-5-3-2-4-18(21)9-23(22)25(30(16)26-10-17(11-26)12-26)19-6-7-24(28-13-19)29-20-14-27-15-20;3-1-2-4/h2-7,15,18-19,22,27,33H,8-14,16-17H2,1H3,(H,29,30);2-7,13,16-17,20,25,27H,8-12,14-15H2,1H3,(H,28,29);4H,1-2H2/t18-,19?,27-,28?;16-,17?,25-,26?;/m11./s1
• InChIKey: HTOFEEJJFDMRDY-XHABIOJOSA-N
• XLogP: 8.40
• TPSA: 112.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.13
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol?

The IUPAC name of N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol (CID 164997555) is N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol.

What is the SMILES notation for N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol?

The canonical SMILES for N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(NC3CN(CCO)C3)nc2)N1C12CC(C1)C2.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(NC3CNC3)nc2)N1C12CC(C1)C2.OCCBr.

What is the InChIKey of N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol?

The InChIKey is HTOFEEJJFDMRDY-XHABIOJOSA-N. The full InChI is InChI=1S/C28H34N4O.C26H30N4.C2H5BrO/c1-18-10-24-23-5-3-2-4-20(23)11-25(24)27(32(18)28-12-19(13-28)14-28)21-6-7-26(29-15-21)30-22-16-31(17-22)8-9-33;1-16-8-22-21-5-3-2-4-18(21)9-23(22)25(30(16)26-10-17(11-26)12-26)19-6-7-24(28-13-19)29-20-14-27-15-20;3-1-2-4/h2-7,15,18-19,22,27,33H,8-14,16-17H2,1H3,(H,29,30);2-7,13,16-17,20,25,27H,8-12,14-15H2,1H3,(H,28,29);4H,1-2H2/t18-,19?,27-,28?;16-,17?,25-,26?;/m11./s1.

What are the key properties of N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol?

N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol has a molecular weight of 966.13 g/mol, XLogP of 8.40, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol is sourced from PubChem (CID 164997555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).