(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C27H30F5N7O2 — CID 177333753

About (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333753) has the molecular formula C27H30F5N7O2 and a molecular weight of 579.57 g/mol. Its IUPAC name is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

• Compound Name: (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• PubChem CID: 177333753
• Molecular Formula: C27H30F5N7O2
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.24
• IUPAC Name: (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• SMILES: C/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccn(C)n2)O[C@@H](C)CCN1
• InChI: InChI=1S/C27H30F5N7O2/c1-5-15-11-36-25(40)19-24(35-12-16-7-9-39(4)38-16)22(29)23(37-26(19)41-13(2)6-8-34-15)17-10-18(33)21(28)14(3)20(17)27(30,31)32/h5,7,9-10,13,34H,6,8,11-12,33H2,1-4H3,(H,35,37)(H,36,40)/b15-5-/t13-/m0/s1
• InChIKey: AZBFAUOGXUINGG-WTYKIMEZSA-N
• XLogP: 4.68
• TPSA: 119.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
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 (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The IUPAC name of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333753) is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

What is the SMILES notation for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The canonical SMILES for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is C/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccn(C)n2)O[C@@H](C)CCN1.

What is the InChIKey of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The InChIKey is AZBFAUOGXUINGG-WTYKIMEZSA-N. The full InChI is InChI=1S/C27H30F5N7O2/c1-5-15-11-36-25(40)19-24(35-12-16-7-9-39(4)38-16)22(29)23(37-26(19)41-13(2)6-8-34-15)17-10-18(33)21(28)14(3)20(17)27(30,31)32/h5,7,9-10,13,34H,6,8,11-12,33H2,1-4H3,(H,35,37)(H,36,40)/b15-5-/t13-/m0/s1.

What are the key properties of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 579.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).