(11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C39H44F3N7O5S — CID 169233714

About (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 169233714) has the molecular formula C39H44F3N7O5S and a molecular weight of 779.89 g/mol. Its IUPAC name is (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 169233714
• Molecular Formula: C39H44F3N7O5S
• Molecular Weight: 779.89 g/mol
• Exact Mass: 779.31
• IUPAC Name: (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: Cc1cccc(CC(C)C)c1-c1nc2nc(c1C)OC[C@@H](COC(F)(F)F)N(Cc1cnc3cc(C(C)(C)C)n(C)c3n1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C39H44F3N7O5S/c1-22(2)15-25-12-9-11-23(3)32(25)33-24(4)35-46-37(45-33)47-55(51,52)29-14-10-13-26(16-29)36(50)49(28(20-53-35)21-54-39(40,41)42)19-27-18-43-30-17-31(38(5,6)7)48(8)34(30)44-27/h9-14,16-18,22,28H,15,19-21H2,1-8H3,(H,45,46,47)/t28-/m0/s1
• InChIKey: VCDWTGXSLAGOIP-NDEPHWFRSA-N
• XLogP: 7.28
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.89
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 169233714) is (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(CC(C)C)c1-c1nc2nc(c1C)OC[C@@H](COC(F)(F)F)N(Cc1cnc3cc(C(C)(C)C)n(C)c3n1)C(=O)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is VCDWTGXSLAGOIP-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H44F3N7O5S/c1-22(2)15-25-12-9-11-23(3)32(25)33-24(4)35-46-37(45-33)47-55(51,52)29-14-10-13-26(16-29)36(50)49(28(20-53-35)21-54-39(40,41)42)19-27-18-43-30-17-31(38(5,6)7)48(8)34(30)44-27/h9-14,16-18,22,28H,15,19-21H2,1-8H3,(H,45,46,47)/t28-/m0/s1.

What are the key properties of (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

(11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 779.89 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-12-[(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-11-(trifluoromethoxymethyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 169233714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).