5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one

C137H147BrF21N13O17 — CID 161332905

IUPAC5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1Br)CC(Cc1ccc(C(C)(O)C(F)(F)F)nc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cc(C)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cc(C)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCNCC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cncc(C(C)(C)O)c1)C2=O
InChIInChI=1S/2C26H28F6N2O3.C23H28N2O4.C22H24F3N3O2.C21H22F3N3O2.C19H17BrF3NO3/c2*1-15-8-16(11-19(9-15)24(36,25(27,28)29)26(30,31)32)10-18-12-17-13-21(34-6-4-33(2)5-7-34)22(37-3)14-20(17)23(18)35;1-23(2,27)18-9-15(13-24-14-18)8-17-10-16-11-20(25-4-6-29-7-5-25)21(28-3)12-19(16)22(17)26;1-27-6-8-28(9-7-27)19-12-14-10-15(21(29)16(14)13-20(19)30-2)11-18-17(22(23,24)25)4-3-5-26-18;1-29-19-12-15-13(11-18(19)27-7-5-25-6-8-27)9-14(20(15)28)10-17-16(21(22,23)24)3-2-4-26-17;1-18(26,19(21,22)23)16-4-3-10(9-24-16)5-12-6-11-7-14(20)15(27-2)8-13(11)17(12)25/h2*8-9,11,13-14,18,36H,4-7,10,12H2,1-3H3;9,11-14,17,27H,4-8,10H2,1-3H3;3-5,12-13,15H,6-11H2,1-2H3;2-4,11-12,14,25H,5-10H2,1H3;3-4,7-9,12,26H,5-6H2,1-2H3
InChIKeyVLQQONDGFQDILZ-UHFFFAOYSA-N
MW2726.62 g/mol
LogP22.88
Rot. Bonds27

About 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one

5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one (PubChem CID 161332905) has the molecular formula C137H147BrF21N13O17 and a molecular weight of 2726.62 g/mol. Its IUPAC name is 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one
PubChem CID161332905
Molecular FormulaC137H147BrF21N13O17
Molecular Weight2726.62 g/mol
Exact Mass2723.99
IUPAC Name5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1Br)CC(Cc1ccc(C(C)(O)C(F)(F)F)nc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cc(C)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cc(C)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCNCC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cncc(C(C)(C)O)c1)C2=O
InChIInChI=1S/2C26H28F6N2O3.C23H28N2O4.C22H24F3N3O2.C21H22F3N3O2.C19H17BrF3NO3/c2*1-15-8-16(11-19(9-15)24(36,25(27,28)29)26(30,31)32)10-18-12-17-13-21(34-6-4-33(2)5-7-34)22(37-3)14-20(17)23(18)35;1-23(2,27)18-9-15(13-24-14-18)8-17-10-16-11-20(25-4-6-29-7-5-25)21(28-3)12-19(16)22(17)26;1-27-6-8-28(9-7-27)19-12-14-10-15(21(29)16(14)13-20(19)30-2)11-18-17(22(23,24)25)4-3-5-26-18;1-29-19-12-15-13(11-18(19)27-7-5-25-6-8-27)9-14(20(15)28)10-17-16(21(22,23)24)3-2-4-26-17;1-18(26,19(21,22)23)16-4-3-10(9-24-16)5-12-6-11-7-14(20)15(27-2)8-13(11)17(12)25/h2*8-9,11,13-14,18,36H,4-7,10,12H2,1-3H3;9,11-14,17,27H,4-8,10H2,1-3H3;3-5,12-13,15H,6-11H2,1-2H3;2-4,11-12,14,25H,5-10H2,1H3;3-4,7-9,12,26H,5-6H2,1-2H3
InChIKeyVLQQONDGFQDILZ-UHFFFAOYSA-N
XLogP22.88
TPSA337.46 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002726.62
LogP ≤ 522.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one (CID 161332905) is 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1Br)CC(Cc1ccc(C(C)(O)C(F)(F)F)nc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cc(C)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cc(C)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCNCC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cncc(C(C)(C)O)c1)C2=O.
What is the InChIKey of 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is VLQQONDGFQDILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28F6N2O3.C23H28N2O4.C22H24F3N3O2.C21H22F3N3O2.C19H17BrF3NO3/c2*1-15-8-16(11-19(9-15)24(36,25(27,28)29)26(30,31)32)10-18-12-17-13-21(34-6-4-33(2)5-7-34)22(37-3)14-20(17)23(18)35;1-23(2,27)18-9-15(13-24-14-18)8-17-10-16-11-20(25-4-6-29-7-5-25)21(28-3)12-19(16)22(17)26;1-27-6-8-28(9-7-27)19-12-14-10-15(21(29)16(14)13-20(19)30-2)11-18-17(22(23,24)25)4-3-5-26-18;1-29-19-12-15-13(11-18(19)27-7-5-25-6-8-27)9-14(20(15)28)10-17-16(21(22,23)24)3-2-4-26-17;1-18(26,19(21,22)23)16-4-3-10(9-24-16)5-12-6-11-7-14(20)15(27-2)8-13(11)17(12)25/h2*8-9,11,13-14,18,36H,4-7,10,12H2,1-3H3;9,11-14,17,27H,4-8,10H2,1-3H3;3-5,12-13,15H,6-11H2,1-2H3;2-4,11-12,14,25H,5-10H2,1H3;3-4,7-9,12,26H,5-6H2,1-2H3.
What are the key properties of 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one?
5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 2726.62 g/mol, XLogP of 22.88, 27 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-2-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one;bis(2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one);2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-5-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 161332905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).