(11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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

C37H44F3N7O5S — CID 163243298

IUPAC(11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1ncc(NCCO)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C37H44F3N7O5S/c1-22(2)15-24-10-7-9-23(3)30(24)32-31(37(38,39)40)33-45-35(44-32)46-53(50,51)28-12-8-11-25(16-28)34(49)47(27(21-52-33)17-36(4,5)6)20-29-42-18-26(19-43-29)41-13-14-48/h7-12,16,18-19,22,27,41,48H,13-15,17,20-21H2,1-6H3,(H,44,45,46)/t27-/m1/s1
InChIKeyIDPYPADCSBWOAH-HHHXNRCGSA-N
MW755.86 g/mol
LogP6.50
Rot. Bonds9

About (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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 163243298) has the molecular formula C37H44F3N7O5S and a molecular weight of 755.86 g/mol. Its IUPAC name is (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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 CID163243298
Molecular FormulaC37H44F3N7O5S
Molecular Weight755.86 g/mol
Exact Mass755.31
IUPAC Name(11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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(CC(C)C)c1-c1nc2nc(c1C(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1ncc(NCCO)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C37H44F3N7O5S/c1-22(2)15-24-10-7-9-23(3)30(24)32-31(37(38,39)40)33-45-35(44-32)46-53(50,51)28-12-8-11-25(16-28)34(49)47(27(21-52-33)17-36(4,5)6)20-29-42-18-26(19-43-29)41-13-14-48/h7-12,16,18-19,22,27,41,48H,13-15,17,20-21H2,1-6H3,(H,44,45,46)/t27-/m1/s1
InChIKeyIDPYPADCSBWOAH-HHHXNRCGSA-N
XLogP6.50
TPSA159.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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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Related Compounds

17-Methoxy-14,14-dioxo-14lambda6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one
CID 71042084
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3-fluoro-5-propan-2-yloxy-2-pyridinyl)methyl]-2,2-dioxo-2lambda6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
CID 163242660
3-[[4-(2,6-Dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242838
13-Tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8lambda6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163242924
(11R)-6-(2,6-dimethylphenyl)-11-(3-methylbutyl)-12-[[5-(oxan-4-yl)pyrazin-2-yl]methyl]-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2lambda6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
CID 163242942
12-(2-Methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8lambda6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
CID 163242974
11-(2,2-Dimethylpropyl)-6-[2-methyl-6-(2-methylpropyl)phenyl]-12-[(5-morpholin-4-ylpyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
CID 163243020
(11R)-12-[[5-(3,3-difluorocyclobutyl)oxypyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2lambda6-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 163243023
3-[[4-[(2R)-4,4-dimethyl-2-[(5-morpholin-4-ylpyrimidin-2-yl)methylamino]pentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243045
3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243092
3-[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfinamoylbenzoic acid
CID 163243122
3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
CID 163243135

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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 163243298) is (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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(F)(F)F)OC[C@@H](CC(C)(C)C)N(Cc1ncc(NCCO)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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 IDPYPADCSBWOAH-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H44F3N7O5S/c1-22(2)15-24-10-7-9-23(3)30(24)32-31(37(38,39)40)33-45-35(44-32)46-53(50,51)28-12-8-11-25(16-28)34(49)47(27(21-52-33)17-36(4,5)6)20-29-42-18-26(19-43-29)41-13-14-48/h7-12,16,18-19,22,27,41,48H,13-15,17,20-21H2,1-6H3,(H,44,45,46)/t27-/m1/s1.
What are the key properties of (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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 755.86 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]-6-[2-methyl-6-(2-methylpropyl)phenyl]-2,2-dioxo-7-(trifluoromethyl)-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 163243298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).