12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one

C27H34F5N7O3 — CID 177041902

About 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one

12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one (PubChem CID 177041902) has the molecular formula C27H34F5N7O3 and a molecular weight of 599.61 g/mol. Its IUPAC name is 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one.

Molecular Properties

• Compound Name: 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one
• PubChem CID: 177041902
• Molecular Formula: C27H34F5N7O3
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.26
• IUPAC Name: 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one
• SMILES: CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(=O)[nH]c4c2F)NCCNCCC(C)O3)c1C(F)(F)F.O=C1CCCN1
• InChI: InChI=1S/C21H21F5N6O2.C4H7NO.C2H6/c1-8-3-4-28-5-6-29-18-12-17(31-20(33)32-18)15(23)16(30-19(12)34-8)10-7-11(27)14(22)9(2)13(10)21(24,25)26;6-4-2-1-3-5-4;1-2/h7-8,28H,3-6,27H2,1-2H3,(H2,29,31,32,33);1-3H2,(H,5,6);1-2H3
• InChIKey: VAFLJUUZTKULOM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 147.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
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 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one?

The IUPAC name of 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one (CID 177041902) is 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one.

What is the SMILES notation for 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one?

The canonical SMILES for 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one is CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(=O)[nH]c4c2F)NCCNCCC(C)O3)c1C(F)(F)F.O=C1CCCN1.

What is the InChIKey of 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one?

The InChIKey is VAFLJUUZTKULOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N6O2.C4H7NO.C2H6/c1-8-3-4-28-5-6-29-18-12-17(31-20(33)32-18)15(23)16(30-19(12)34-8)10-7-11(27)14(22)9(2)13(10)21(24,25)26;6-4-2-1-3-5-4;1-2/h7-8,28H,3-6,27H2,1-2H3,(H2,29,31,32,33);1-3H2,(H,5,6);1-2H3.

What are the key properties of 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one?

12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one has a molecular weight of 599.61 g/mol, XLogP of 4.27, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;ethane;pyrrolidin-2-one is sourced from PubChem (CID 177041902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).