2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide

C27H31F5N6O3 — CID 178163850

About 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide

2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide (PubChem CID 178163850) has the molecular formula C27H31F5N6O3 and a molecular weight of 582.57 g/mol. Its IUPAC name is 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide
• PubChem CID: 178163850
• Molecular Formula: C27H31F5N6O3
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide
• SMILES: CCC(NCC1Nc2nc(C)c(C)c3c(F)c(-c4cc(N)cc(F)c4OC(F)(F)F)nc(c23)OC1C)C(=O)N(C)C
• InChI: InChI=1S/C27H31F5N6O3/c1-7-17(26(39)38(5)6)34-10-18-13(4)40-25-20-19(11(2)12(3)35-24(20)36-18)21(29)22(37-25)15-8-14(33)9-16(28)23(15)41-27(30,31)32/h8-9,13,17-18,34H,7,10,33H2,1-6H3,(H,35,36)
• InChIKey: KKHZGMHEPOFRRY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide?

The IUPAC name of 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide (CID 178163850) is 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide.

What is the SMILES notation for 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide?

The canonical SMILES for 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide is CCC(NCC1Nc2nc(C)c(C)c3c(F)c(-c4cc(N)cc(F)c4OC(F)(F)F)nc(c23)OC1C)C(=O)N(C)C.

What is the InChIKey of 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide?

The InChIKey is KKHZGMHEPOFRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N6O3/c1-7-17(26(39)38(5)6)34-10-18-13(4)40-25-20-19(11(2)12(3)35-24(20)36-18)21(29)22(37-25)15-8-14(33)9-16(28)23(15)41-27(30,31)32/h8-9,13,17-18,34H,7,10,33H2,1-6H3,(H,35,36).

What are the key properties of 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide?

2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide has a molecular weight of 582.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-6-fluoro-3,4,11-trimethyl-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methylamino]-N,N-dimethylbutanamide is sourced from PubChem (CID 178163850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).