1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

C34H35F7N6O — CID 159722965

About 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (PubChem CID 159722965) has the molecular formula C34H35F7N6O and a molecular weight of 676.68 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

Molecular Properties

• Compound Name: 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• PubChem CID: 159722965
• Molecular Formula: C34H35F7N6O
• Molecular Weight: 676.68 g/mol
• Exact Mass: 676.28
• IUPAC Name: 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• SMILES: Fc1ccc2c(n1)C(CCC1(F)CCC(F)(F)CC1)n1cncc1-2.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1
• InChI: InChI=1S/C17H17F4N3.C17H18F3N3O/c18-14-2-1-11-13-9-22-10-24(13)12(15(11)23-14)3-4-16(19)5-7-17(20,21)8-6-16;18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10/h1-2,9-10,12H,3-8H2;1-2,8-10,12,14,24H,3-7H2
• InChIKey: NAGRHYIZKBLJBE-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (CID 159722965) is 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is Fc1ccc2c(n1)C(CCC1(F)CCC(F)(F)CC1)n1cncc1-2.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.

What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The InChIKey is NAGRHYIZKBLJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3.C17H18F3N3O/c18-14-2-1-11-13-9-22-10-24(13)12(15(11)23-14)3-4-16(19)5-7-17(20,21)8-6-16;18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10/h1-2,9-10,12H,3-8H2;1-2,8-10,12,14,24H,3-7H2.

What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene has a molecular weight of 676.68 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;10-fluoro-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is sourced from PubChem (CID 159722965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).