N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C22H20F6N6O2 — CID 155341390

About N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341390) has the molecular formula C22H20F6N6O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 155341390
• Molecular Formula: C22H20F6N6O2
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CNC(=O)C(F)(F)F)C4)ccc1F
• InChI: InChI=1S/C22H20F6N6O2/c23-16-2-1-14(7-13(16)8-29)31-20(36)33-6-4-17-15(11-33)18-21(24,25)5-3-12(10-34(18)32-17)9-30-19(35)22(26,27)28/h1-2,7,12H,3-6,9-11H2,(H,30,35)(H,31,36)
• InChIKey: IHIGEPMQAFMIDG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341390) is N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CNC(=O)C(F)(F)F)C4)ccc1F.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is IHIGEPMQAFMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O2/c23-16-2-1-14(7-13(16)8-29)31-20(36)33-6-4-17-15(11-33)18-21(24,25)5-3-12(10-34(18)32-17)9-30-19(35)22(26,27)28/h1-2,7,12H,3-6,9-11H2,(H,30,35)(H,31,36).

What are the key properties of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 514.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).