(11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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

C36H41F2N7O4S — CID 171464825

About (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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

(11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 171464825) has the molecular formula C36H41F2N7O4S and a molecular weight of 705.83 g/mol. Its IUPAC name is (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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: (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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: 171464825
• Molecular Formula: C36H41F2N7O4S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.29
• IUPAC Name: (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CC(F)(F)C3)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H41F2N7O4S/c1-22-9-7-10-23(2)32(22)29-14-31-42-34(41-29)43-50(47,48)28-12-8-11-24(13-28)33(46)45(27(21-49-31)15-35(3,4)5)20-25-18-39-19-30(40-25)44(6)26-16-36(37,38)17-26/h7-14,18-19,26-27H,15-17,20-21H2,1-6H3,(H,41,42,43)/t27-/m1/s1
• InChIKey: VMLLIOXOVZSNHZ-HHHXNRCGSA-N
• XLogP: 6.42
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 171464825) is (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CC(F)(F)C3)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 VMLLIOXOVZSNHZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H41F2N7O4S/c1-22-9-7-10-23(2)32(22)29-14-31-42-34(41-29)43-50(47,48)28-12-8-11-24(13-28)33(46)45(27(21-49-31)15-35(3,4)5)20-25-18-39-19-30(40-25)44(6)26-16-36(37,38)17-26/h7-14,18-19,26-27H,15-17,20-21H2,1-6H3,(H,41,42,43)/t27-/m1/s1.

What are the key properties of (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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?

(11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 705.83 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[6-[(3,3-difluorocyclobutyl)-methylamino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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 171464825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).