2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide

C31H39F5N8O3 — CID 170422241

About 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide

2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 170422241) has the molecular formula C31H39F5N8O3 and a molecular weight of 666.70 g/mol. Its IUPAC name is 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 170422241
• Molecular Formula: C31H39F5N8O3
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.31
• IUPAC Name: 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CCCN5CC(=O)N(C)C)nc4c2F)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C31H39F5N8O3/c1-15-12-39-28-22-27(41-30(42-28)46-14-18-7-6-10-44(18)13-21(45)43(4)5)25(33)26(40-29(22)47-16(2)8-9-38-15)19-11-20(37)24(32)17(3)23(19)31(34,35)36/h11,15-16,18,38H,6-10,12-14,37H2,1-5H3,(H,39,41,42)/t15?,16-,18+/m0/s1
• InChIKey: QMOQPHYJYUYAMT-BSRYDQRCSA-N
• XLogP: 4.37
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
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 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide (CID 170422241) is 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CCCN5CC(=O)N(C)C)nc4c2F)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is QMOQPHYJYUYAMT-BSRYDQRCSA-N. The full InChI is InChI=1S/C31H39F5N8O3/c1-15-12-39-28-22-27(41-30(42-28)46-14-18-7-6-10-44(18)13-21(45)43(4)5)25(33)26(40-29(22)47-16(2)8-9-38-15)19-11-20(37)24(32)17(3)23(19)31(34,35)36/h11,15-16,18,38H,6-10,12-14,37H2,1-5H3,(H,39,41,42)/t15?,16-,18+/m0/s1.

What are the key properties of 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide?

2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 666.70 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 170422241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).