1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

C34H36ClF4N9O3 — CID 172513014

About 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 172513014) has the molecular formula C34H36ClF4N9O3 and a molecular weight of 730.17 g/mol. Its IUPAC name is 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
• PubChem CID: 172513014
• Molecular Formula: C34H36ClF4N9O3
• Molecular Weight: 730.17 g/mol
• Exact Mass: 729.26
• IUPAC Name: 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
• SMILES: CC(=O)N1CCN2[C@@H](COc3nc4c5c(c(Cl)c(-c6nc(N)cc(C)c6C(F)(F)F)c(F)c5n3)OCCN4[C@H](C)c3cccnc3N)CC[C@@H]2C1
• InChI: InChI=1S/C34H36ClF4N9O3/c1-16-13-22(40)43-28(25(16)34(37,38)39)23-26(35)30-24-29(27(23)36)44-33(51-15-20-7-6-19-14-46(18(3)49)9-10-48(19)20)45-32(24)47(11-12-50-30)17(2)21-5-4-8-42-31(21)41/h4-5,8,13,17,19-20H,6-7,9-12,14-15H2,1-3H3,(H2,40,43)(H2,41,42)/t17-,19-,20-/m1/s1
• InChIKey: ZFLNHNILUZVXSK-MISYRCLQSA-N
• XLogP: 5.40
• TPSA: 148.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.17
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?

The IUPAC name of 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (CID 172513014) is 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.

What is the SMILES notation for 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?

The canonical SMILES for 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is CC(=O)N1CCN2[C@@H](COc3nc4c5c(c(Cl)c(-c6nc(N)cc(C)c6C(F)(F)F)c(F)c5n3)OCCN4[C@H](C)c3cccnc3N)CC[C@@H]2C1.

What is the InChIKey of 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?

The InChIKey is ZFLNHNILUZVXSK-MISYRCLQSA-N. The full InChI is InChI=1S/C34H36ClF4N9O3/c1-16-13-22(40)43-28(25(16)34(37,38)39)23-26(35)30-24-29(27(23)36)44-33(51-15-20-7-6-19-14-46(18(3)49)9-10-48(19)20)45-32(24)47(11-12-50-30)17(2)21-5-4-8-42-31(21)41/h4-5,8,13,17,19-20H,6-7,9-12,14-15H2,1-3H3,(H2,40,43)(H2,41,42)/t17-,19-,20-/m1/s1.

What are the key properties of 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?

1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 730.17 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 172513014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).