(2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile

C28H29F5N8O2 — CID 177041569

About (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile

(2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile (PubChem CID 177041569) has the molecular formula C28H29F5N8O2 and a molecular weight of 604.58 g/mol. Its IUPAC name is (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile
• PubChem CID: 177041569
• Molecular Formula: C28H29F5N8O2
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.23
• IUPAC Name: (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile
• SMILES: C/C=C1/CNc2nc(N3CC(C#N)[C@H]3CO)nc3c(F)c(-c4cc(N)c(F)c(C)c4C(F)(F)F)nc(c23)O[C@@H](C)CCN1
• InChI: InChI=1S/C28H29F5N8O2/c1-4-15-9-37-25-19-24(39-27(40-25)41-10-14(8-34)18(41)11-42)22(30)23(38-26(19)43-12(2)5-6-36-15)16-7-17(35)21(29)13(3)20(16)28(31,32)33/h4,7,12,14,18,36,42H,5-6,9-11,35H2,1-3H3,(H,37,39,40)/b15-4-/t12-,14?,18+/m0/s1
• InChIKey: FSIPPAQWYVUDSQ-ZSXPTYQVSA-N
• XLogP: 4.28
• TPSA: 145.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile?

The IUPAC name of (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile (CID 177041569) is (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile.

What is the SMILES notation for (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile?

The canonical SMILES for (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile is C/C=C1/CNc2nc(N3CC(C#N)[C@H]3CO)nc3c(F)c(-c4cc(N)c(F)c(C)c4C(F)(F)F)nc(c23)O[C@@H](C)CCN1.

What is the InChIKey of (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile?

The InChIKey is FSIPPAQWYVUDSQ-ZSXPTYQVSA-N. The full InChI is InChI=1S/C28H29F5N8O2/c1-4-15-9-37-25-19-24(39-27(40-25)41-10-14(8-34)18(41)11-42)22(30)23(38-26(19)43-12(2)5-6-36-15)16-7-17(35)21(29)13(3)20(16)28(31,32)33/h4,7,12,14,18,36,42H,5-6,9-11,35H2,1-3H3,(H,37,39,40)/b15-4-/t12-,14?,18+/m0/s1.

What are the key properties of (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile?

(2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile has a molecular weight of 604.58 g/mol, XLogP of 4.28, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4Z,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-4-ethylidene-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]-2-(hydroxymethyl)azetidine-3-carbonitrile is sourced from PubChem (CID 177041569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).