5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one

C26H24F3N7O — CID 164544935

About 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one

5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one (PubChem CID 164544935) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one
• PubChem CID: 164544935
• Molecular Formula: C26H24F3N7O
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.20
• IUPAC Name: 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one
• SMILES: Cc1cn2c(n1)c(-c1ccc(=O)n(C)c1)cc1c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc12
• InChI: InChI=1S/C26H24F3N7O/c1-13-11-36-24(31-13)20(16-5-6-22(37)35(4)12-16)10-21-23(33-15(3)34-25(21)36)32-14(2)17-7-18(26(27,28)29)9-19(30)8-17/h5-12,14H,30H2,1-4H3,(H,32,33,34)/t14-/m1/s1
• InChIKey: UIJIGOPRJYMNGN-CQSZACIVSA-N
• XLogP: 5.03
• TPSA: 103.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one (CID 164544935) is 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one is Cc1cn2c(n1)c(-c1ccc(=O)n(C)c1)cc1c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc12.

What is the InChIKey of 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one?

The InChIKey is UIJIGOPRJYMNGN-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-13-11-36-24(31-13)20(16-5-6-22(37)35(4)12-16)10-21-23(33-15(3)34-25(21)36)32-14(2)17-7-18(26(27,28)29)9-19(30)8-17/h5-12,14H,30H2,1-4H3,(H,32,33,34)/t14-/m1/s1.

What are the key properties of 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one?

5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one has a molecular weight of 507.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 164544935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).