[1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol

C28H33F5N6O3 — CID 177041469

About [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol

[1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol (PubChem CID 177041469) has the molecular formula C28H33F5N6O3 and a molecular weight of 596.60 g/mol. Its IUPAC name is [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol
• PubChem CID: 177041469
• Molecular Formula: C28H33F5N6O3
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.25
• IUPAC Name: [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol
• SMILES: CCC1C[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCC4(CO)CC4)nc(c23)NCCN1
• InChI: InChI=1S/C28H33F5N6O3/c1-4-15-9-13(2)42-25-18-23(38-26(39-24(18)36-8-7-35-15)41-12-27(11-40)5-6-27)21(30)22(37-25)16-10-17(34)20(29)14(3)19(16)28(31,32)33/h10,13,15,35,40H,4-9,11-12,34H2,1-3H3,(H,36,38,39)/t13-,15?/m0/s1
• InChIKey: IHOIMSJEPCDUTJ-CFMCSPIPSA-N
• XLogP: 4.98
• TPSA: 127.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	4.98
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 [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol?

The IUPAC name of [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol (CID 177041469) is [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol.

What is the SMILES notation for [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol?

The canonical SMILES for [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol is CCC1C[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCC4(CO)CC4)nc(c23)NCCN1.

What is the InChIKey of [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol?

The InChIKey is IHOIMSJEPCDUTJ-CFMCSPIPSA-N. The full InChI is InChI=1S/C28H33F5N6O3/c1-4-15-9-13(2)42-25-18-23(38-26(39-24(18)36-8-7-35-15)41-12-27(11-40)5-6-27)21(30)22(37-25)16-10-17(34)20(29)14(3)19(16)28(31,32)33/h10,13,15,35,40H,4-9,11-12,34H2,1-3H3,(H,36,38,39)/t13-,15?/m0/s1.

What are the key properties of [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol?

[1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol has a molecular weight of 596.60 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]oxymethyl]cyclopropyl]methanol is sourced from PubChem (CID 177041469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).