[2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone

C26H27F4N5O2 — CID 177183041

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone (PubChem CID 177183041) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone
• PubChem CID: 177183041
• Molecular Formula: C26H27F4N5O2
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.21
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone
• SMILES: Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)CC2(CC4)CNC2)CC1
• InChI: InChI=1S/C26H27F4N5O2/c27-18-11-33-23-22(17-10-25(12-32-13-25)6-3-20(17)34-23)21(18)14-4-7-35(8-5-14)24(36)16-2-1-15(9-19(16)31)37-26(28,29)30/h1-2,9,11,14,32H,3-8,10,12-13,31H2,(H,33,34)
• InChIKey: ARKFUQPTXKKEFZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone (CID 177183041) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)CC2(CC4)CNC2)CC1.

What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone?

The InChIKey is ARKFUQPTXKKEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O2/c27-18-11-33-23-22(17-10-25(12-32-13-25)6-3-20(17)34-23)21(18)14-4-7-35(8-5-14)24(36)16-2-1-15(9-19(16)31)37-26(28,29)30/h1-2,9,11,14,32H,3-8,10,12-13,31H2,(H,33,34).

What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone?

[2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone has a molecular weight of 517.53 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 177183041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).