2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride

C81H105Cl2F8N13O13S5 — CID 158635300

IUPAC2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1.CNC1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CO.COC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.O=S(Cl)Cl
InChIInChI=1S/C21H27F2N3O3S.C20H26F2N4O2S.C20H25F2N3O3S.C19H23F2N3O3S.CH4O.Cl2OS/c1-26(2)13-5-7-14(8-6-13)29-18-17-16-12(10-21(22,23)20(27)28-3)4-9-15(16)30-19(17)25-11-24-18;1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17;1-25(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(26)27)3-8-14(15)29-18(16)24-10-23-17;1-22-11-3-5-12(6-4-11)27-16-15-14-10(8-19(20,21)18(25)26)2-7-13(14)28-17(15)24-9-23-16;1-2;1-4(2)3/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3,(H2,23,27);10-13H,3-9H2,1-2H3,(H,26,27);9-12,22H,2-8H2,1H3,(H,25,26);2H,1H3;/t12-,13?,14?;2*11-,12?,13?;10-,11?,12?;;/m1111../s1
InChIKeyHZRVJHRDLPCYFQ-WCTGNCODSA-N
MW1852.03 g/mol
LogP16.13
Rot. Bonds24

About 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride

2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride (PubChem CID 158635300) has the molecular formula C81H105Cl2F8N13O13S5 and a molecular weight of 1852.03 g/mol. Its IUPAC name is 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride.

Molecular Properties

Compound Name2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride
PubChem CID158635300
Molecular FormulaC81H105Cl2F8N13O13S5
Molecular Weight1852.03 g/mol
Exact Mass1849.58
IUPAC Name2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1.CNC1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CO.COC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.O=S(Cl)Cl
InChIInChI=1S/C21H27F2N3O3S.C20H26F2N4O2S.C20H25F2N3O3S.C19H23F2N3O3S.CH4O.Cl2OS/c1-26(2)13-5-7-14(8-6-13)29-18-17-16-12(10-21(22,23)20(27)28-3)4-9-15(16)30-19(17)25-11-24-18;1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17;1-25(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(26)27)3-8-14(15)29-18(16)24-10-23-17;1-22-11-3-5-12(6-4-11)27-16-15-14-10(8-19(20,21)18(25)26)2-7-13(14)28-17(15)24-9-23-16;1-2;1-4(2)3/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3,(H2,23,27);10-13H,3-9H2,1-2H3,(H,26,27);9-12,22H,2-8H2,1H3,(H,25,26);2H,1H3;/t12-,13?,14?;2*11-,12?,13?;10-,11?,12?;;/m1111../s1
InChIKeyHZRVJHRDLPCYFQ-WCTGNCODSA-N
XLogP16.13
TPSA343.08 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.03
LogP ≤ 516.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?
The IUPAC name of 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride (CID 158635300) is 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride.
What is the SMILES notation for 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?
The canonical SMILES for 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride is CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1.CNC1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(=O)O)CC4)CC1.CO.COC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.O=S(Cl)Cl.
What is the InChIKey of 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?
The InChIKey is HZRVJHRDLPCYFQ-WCTGNCODSA-N. The full InChI is InChI=1S/C21H27F2N3O3S.C20H26F2N4O2S.C20H25F2N3O3S.C19H23F2N3O3S.CH4O.Cl2OS/c1-26(2)13-5-7-14(8-6-13)29-18-17-16-12(10-21(22,23)20(27)28-3)4-9-15(16)30-19(17)25-11-24-18;1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17;1-25(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(26)27)3-8-14(15)29-18(16)24-10-23-17;1-22-11-3-5-12(6-4-11)27-16-15-14-10(8-19(20,21)18(25)26)2-7-13(14)28-17(15)24-9-23-16;1-2;1-4(2)3/h11-14H,4-10H2,1-3H3;10-13H,3-9H2,1-2H3,(H2,23,27);10-13H,3-9H2,1-2H3,(H,26,27);9-12,22H,2-8H2,1H3,(H,25,26);2H,1H3;/t12-,13?,14?;2*11-,12?,13?;10-,11?,12?;;/m1111../s1.
What are the key properties of 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride?
2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride has a molecular weight of 1852.03 g/mol, XLogP of 16.13, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanoic acid;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide;3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoic acid;methanol;methyl 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanoate;thionyl dichloride is sourced from PubChem (CID 158635300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).