About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride (PubChem CID 167684171) has the molecular formula C159H205ClF9N17O19
and a molecular weight of 2864.92 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride.
Frequently Asked Questions
What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride?
The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride (CID 167684171) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride.
What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride?
The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride is C=CCCC(C)(C)C(=O)CC[C@@]12C[C@@H](C(=O)Cc3cc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2.C=CCCC(C)(C)C(=O)CC[C@@]12C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=CCCC(C)(C)C(=O)CC[C@@]12C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.C=CCCC(C)(C)C(=O)CC[C@@]12C[C@@H](C(=O)OCC)N[C@@H]1C2.C=CCCC(C)(C)C(=O)CC[C@@]12C[C@@H](C(=O)OCC)N[C@@H]1C2.C=CCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)O)c12.Cc1ccc(C)c(N)n1.Cl.
What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride?
The InChIKey is BSDMYNHDJAEBGP-ISWHJENMSA-N. The full InChI is InChI=1S/C44H48F3N5O4.C29H39F3N2O4.C24H31F3N2O2.C19H18N4O3.2C18H29NO3.C7H10N2.ClH/c1-8-10-15-42(6,7)38(55)14-16-43-21-35(36(54)20-30-18-33(44(45,46)47)13-12-26(30)3)52(37(43)22-43)39(56)25-51-41-29(11-9-2)17-31(32-23-48-28(5)49-24-32)19-34(41)40(50-51)27(4)53;1-8-9-13-27(6,7)24(36)12-14-28-16-20(34(23(28)17-28)25(37)38-26(3,4)5)21(35)15-19-18(2)10-11-22(33-19)29(30,31)32;1-5-6-10-22(3,4)21(31)9-11-23-13-17(29-20(23)14-23)18(30)12-16-15(2)7-8-19(28-16)24(25,26)27;1-4-5-13-6-14(15-8-20-12(3)21-9-15)7-16-18(11(2)24)22-23(19(13)16)10-17(25)26;2*1-5-7-9-17(3,4)15(20)8-10-18-11-13(16(21)22-6-2)19-14(18)12-18;1-5-3-4-6(2)9-7(5)8;/h8-9,12-13,17-19,23-24,35,37H,1-2,10-11,14-16,20-22,25H2,3-7H3;8,10-11,20,23H,1,9,12-17H2,2-7H3;5,7-8,17,20,29H,1,6,9-14H2,2-4H3;4,6-9H,1,5,10H2,2-3H3,(H,25,26);2*5,13-14,19H,1,6-12H2,2-4H3;3-4H,1-2H3,(H2,8,9);1H/t35-,37+,43-;20-,23+,28-;17-,20+,23-;;2*13-,14+,18-;;/m000.00../s1.
What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride?
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride has a molecular weight of 2864.92 g/mol, XLogP of 30.73, 60 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]-4,4-dimethyloct-7-en-3-one;tert-butyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;4,4-dimethyl-1-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]oct-7-en-3-one;3,6-dimethylpyridin-2-amine;bis(ethyl (1R,3S,5R)-5-(4,4-dimethyl-3-oxooct-7-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate);hydrochloride is sourced from PubChem (CID 167684171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).