(11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one

C25H26F5N7O2 — CID 177333927

About (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one

(11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one (PubChem CID 177333927) has the molecular formula C25H26F5N7O2 and a molecular weight of 551.52 g/mol. Its IUPAC name is (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one.

Molecular Properties

• Compound Name: (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
• PubChem CID: 177333927
• Molecular Formula: C25H26F5N7O2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
• SMILES: Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N2CCNC[C@@H]2C(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C25H26F5N7O2/c1-11-18(25(28,29)30)14(8-15(31)19(11)26)21-20(27)22(33-9-13-4-6-36(3)35-13)17-23(34-21)39-12(2)16-10-32-5-7-37(16)24(17)38/h4,6,8,12,16,32H,5,7,9-10,31H2,1-3H3,(H,33,34)/t12?,16-/m1/s1
• InChIKey: SPHWGWJWTWYEFM-PVQCJRHBSA-N
• XLogP: 3.48
• TPSA: 110.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.48
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 (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?

The IUPAC name of (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one (CID 177333927) is (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one.

What is the SMILES notation for (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?

The canonical SMILES for (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N2CCNC[C@@H]2C(C)O3)c1C(F)(F)F.

What is the InChIKey of (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?

The InChIKey is SPHWGWJWTWYEFM-PVQCJRHBSA-N. The full InChI is InChI=1S/C25H26F5N7O2/c1-11-18(25(28,29)30)14(8-15(31)19(11)26)21-20(27)22(33-9-13-4-6-36(3)35-13)17-23(34-21)39-12(2)16-10-32-5-7-37(16)24(17)38/h4,6,8,12,16,32H,5,7,9-10,31H2,1-3H3,(H,33,34)/t12?,16-/m1/s1.

What are the key properties of (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?

(11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one has a molecular weight of 551.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-10-methyl-4-[(1-methylpyrazol-3-yl)methylamino]-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one is sourced from PubChem (CID 177333927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).