[3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol

C28H29F5N6O4 — CID 177041481

About [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol

[3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol (PubChem CID 177041481) has the molecular formula C28H29F5N6O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol.

Molecular Properties

• Compound Name: [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol
• PubChem CID: 177041481
• Molecular Formula: C28H29F5N6O4
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.22
• IUPAC Name: [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CO)CCOC5)nc4c2F)NCC#CNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C28H29F5N6O4/c1-14-4-8-35-6-3-7-36-24-18-23(38-26(39-24)42-13-27(11-40)5-9-41-12-27)21(30)22(37-25(18)43-14)16-10-17(34)20(29)15(2)19(16)28(31,32)33/h10,14,35,40H,4-5,7-9,11-13,34H2,1-2H3,(H,36,38,39)
• InChIKey: QHQGQJFNLNQZAC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 136.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol?

The IUPAC name of [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol (CID 177041481) is [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol.

What is the SMILES notation for [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol?

The canonical SMILES for [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CO)CCOC5)nc4c2F)NCC#CNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol?

The InChIKey is QHQGQJFNLNQZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N6O4/c1-14-4-8-35-6-3-7-36-24-18-23(38-26(39-24)42-13-27(11-40)5-9-41-12-27)21(30)22(37-25(18)43-14)16-10-17(34)20(29)15(2)19(16)28(31,32)33/h10,14,35,40H,4-5,7-9,11-13,34H2,1-2H3,(H,36,38,39).

What are the key properties of [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol?

[3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol has a molecular weight of 608.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[17-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-fluoro-3-methyl-2-oxa-6,10,12,14,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-7-yn-13-yl]oxymethyl]oxolan-3-yl]methanol is sourced from PubChem (CID 177041481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).