(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C38H43F3N6O4S — CID 163243210

IUPAC(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1cncc(N(C)C3CCC3)n1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C38H43F3N6O4S/c1-23-10-7-11-24(2)33(23)35-34(38(39,40)41)30-17-31(44-35)45-52(49,50)29-15-8-12-25(16-29)36(48)47(28(22-51-30)18-37(3,4)5)21-26-19-42-20-32(43-26)46(6)27-13-9-14-27/h7-8,10-12,15-17,19-20,27-28H,9,13-14,18,21-22H2,1-6H3,(H,44,45)/t28-/m1/s1
InChIKeyUZSRLAXNYUSGKC-MUUNZHRXSA-N
MW736.86 g/mol
LogP7.80
Rot. Bonds6

About (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 163243210) has the molecular formula C38H43F3N6O4S and a molecular weight of 736.86 g/mol. Its IUPAC name is (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[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-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID163243210
Molecular FormulaC38H43F3N6O4S
Molecular Weight736.86 g/mol
Exact Mass736.30
IUPAC Name(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1cncc(N(C)C3CCC3)n1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C38H43F3N6O4S/c1-23-10-7-11-24(2)33(23)35-34(38(39,40)41)30-17-31(44-35)45-52(49,50)29-15-8-12-25(16-29)36(48)47(28(22-51-30)18-37(3,4)5)21-26-19-42-20-32(43-26)46(6)27-13-9-14-27/h7-8,10-12,15-17,19-20,27-28H,9,13-14,18,21-22H2,1-6H3,(H,44,45)/t28-/m1/s1
InChIKeyUZSRLAXNYUSGKC-MUUNZHRXSA-N
XLogP7.80
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.86
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[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-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 163243210) is (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[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-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[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-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1cncc(N(C)C3CCC3)n1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is UZSRLAXNYUSGKC-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H43F3N6O4S/c1-23-10-7-11-24(2)33(23)35-34(38(39,40)41)30-17-31(44-35)45-52(49,50)29-15-8-12-25(16-29)36(48)47(28(22-51-30)18-37(3,4)5)21-26-19-42-20-32(43-26)46(6)27-13-9-14-27/h7-8,10-12,15-17,19-20,27-28H,9,13-14,18,21-22H2,1-6H3,(H,44,45)/t28-/m1/s1.
What are the key properties of (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 736.86 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 163243210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).