(11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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

C35H39F2N7O4S — CID 171465417

IUPAC(11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(N3C[C@@H](F)[C@@H](F)C3)cn1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C35H39F2N7O4S/c1-21-8-6-9-22(2)32(21)29-13-31-41-34(40-29)42-49(46,47)26-11-7-10-23(12-26)33(45)44(24(20-48-31)14-35(3,4)5)19-30-38-15-25(16-39-30)43-17-27(36)28(37)18-43/h6-13,15-16,24,27-28H,14,17-20H2,1-5H3,(H,40,41,42)/t24-,27-,28+/m1/s1
InChIKeyFBPXFKCMGBNYSN-RTVRTQBESA-N
MW691.81 g/mol
LogP5.69
Rot. Bonds5

About (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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 171465417) has the molecular formula C35H39F2N7O4S and a molecular weight of 691.81 g/mol. Its IUPAC name is (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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 CID171465417
Molecular FormulaC35H39F2N7O4S
Molecular Weight691.81 g/mol
Exact Mass691.28
IUPAC Name(11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(N3C[C@@H](F)[C@@H](F)C3)cn1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C35H39F2N7O4S/c1-21-8-6-9-22(2)32(21)29-13-31-41-34(40-29)42-49(46,47)26-11-7-10-23(12-26)33(45)44(24(20-48-31)14-35(3,4)5)19-30-38-15-25(16-39-30)43-17-27(36)28(37)18-43/h6-13,15-16,24,27-28H,14,17-20H2,1-5H3,(H,40,41,42)/t24-,27-,28+/m1/s1
InChIKeyFBPXFKCMGBNYSN-RTVRTQBESA-N
XLogP5.69
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.81
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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 171465417) is (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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(Cc1ncc(N3C[C@@H](F)[C@@H](F)C3)cn1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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 FBPXFKCMGBNYSN-RTVRTQBESA-N. The full InChI is InChI=1S/C35H39F2N7O4S/c1-21-8-6-9-22(2)32(21)29-13-31-41-34(40-29)42-49(46,47)26-11-7-10-23(12-26)33(45)44(24(20-48-31)14-35(3,4)5)19-30-38-15-25(16-39-30)43-17-27(36)28(37)18-43/h6-13,15-16,24,27-28H,14,17-20H2,1-5H3,(H,40,41,42)/t24-,27-,28+/m1/s1.
What are the key properties of (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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 691.81 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[5-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-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 171465417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).