2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol

C27H32F5N7O2 — CID 177041353

About 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol

2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol (PubChem CID 177041353) has the molecular formula C27H32F5N7O2 and a molecular weight of 581.59 g/mol. Its IUPAC name is 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol
• PubChem CID: 177041353
• Molecular Formula: C27H32F5N7O2
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.25
• IUPAC Name: 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CCC5C(C)(C)O)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C27H32F5N7O2/c1-12-5-7-34-8-9-35-23-17-22(37-25(38-23)39-10-6-16(39)26(3,4)40)20(29)21(36-24(17)41-12)14-11-15(33)19(28)13(2)18(14)27(30,31)32/h11-12,16,34,40H,5-10,33H2,1-4H3,(H,35,37,38)
• InChIKey: KZHPCYKVHGLZRC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol?

The IUPAC name of 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol (CID 177041353) is 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol is Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CCC5C(C)(C)O)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol?

The InChIKey is KZHPCYKVHGLZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F5N7O2/c1-12-5-7-34-8-9-35-23-17-22(37-25(38-23)39-10-6-16(39)26(3,4)40)20(29)21(36-24(17)41-12)14-11-15(33)19(28)13(2)18(14)27(30,31)32/h11-12,16,34,40H,5-10,33H2,1-4H3,(H,35,37,38).

What are the key properties of 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol?

2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol has a molecular weight of 581.59 g/mol, XLogP of 4.40, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[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),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol is sourced from PubChem (CID 177041353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).