2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide

C31H37F5N8O3 — CID 170422280

About 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide

2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 170422280) has the molecular formula C31H37F5N8O3 and a molecular weight of 664.68 g/mol. Its IUPAC name is 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 170422280
• Molecular Formula: C31H37F5N8O3
• Molecular Weight: 664.68 g/mol
• Exact Mass: 664.29
• IUPAC Name: 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CC[C@H](C)N5CC(=O)N(C)C)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C31H37F5N8O3/c1-14-6-7-17(44(14)12-21(45)42(4)5)13-46-30-40-27-22-28(41-30)43-9-8-38-11-20(43)16(3)47-29(22)39-26(25(27)33)18-10-19(37)24(32)15(2)23(18)31(34,35)36/h10,14,16-17,20,38H,6-9,11-13,37H2,1-5H3/t14-,16-,17+,20-/m0/s1
• InChIKey: MZYVTZKCJOKIRN-REGYPHIPSA-N
• XLogP: 3.76
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide (CID 170422280) is 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CC[C@H](C)N5CC(=O)N(C)C)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is MZYVTZKCJOKIRN-REGYPHIPSA-N. The full InChI is InChI=1S/C31H37F5N8O3/c1-14-6-7-17(44(14)12-21(45)42(4)5)13-46-30-40-27-22-28(41-30)43-9-8-38-11-20(43)16(3)47-29(22)39-26(25(27)33)18-10-19(37)24(32)15(2)23(18)31(34,35)36/h10,14,16-17,20,38H,6-9,11-13,37H2,1-5H3/t14-,16-,17+,20-/m0/s1.

What are the key properties of 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide?

2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 664.68 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-2-[[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]-5-methylpyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 170422280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).