N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine

C23H17F7N6 — CID 166547748

About N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine

N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine (PubChem CID 166547748) has the molecular formula C23H17F7N6 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine
• PubChem CID: 166547748
• Molecular Formula: C23H17F7N6
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine
• SMILES: Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)cncc3n12
• InChI: InChI=1S/C23H17F7N6/c1-12-33-34-21-32-20(19-16(25)9-31-10-17(19)36(12)21)35(11-18(26)27)15-7-13(6-14(24)8-15)4-5-22(2,3)23(28,29)30/h6-10,18H,11H2,1-3H3
• InChIKey: URPKQGFFBKXTTF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 59.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?

The IUPAC name of N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine (CID 166547748) is N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine is Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)cncc3n12.

What is the InChIKey of N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?

The InChIKey is URPKQGFFBKXTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N6/c1-12-33-34-21-32-20(19-16(25)9-31-10-17(19)36(12)21)35(11-18(26)27)15-7-13(6-14(24)8-15)4-5-22(2,3)23(28,29)30/h6-10,18H,11H2,1-3H3.

What are the key properties of N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine?

N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine has a molecular weight of 510.42 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-10-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine is sourced from PubChem (CID 166547748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).