About 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate
5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate (PubChem CID 162213063) has the molecular formula C181H180Cl5F3N18O16
and a molecular weight of 3097.80 g/mol. Its IUPAC name is 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate.
Frequently Asked Questions
What is the IUPAC name of 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate?
The IUPAC name of 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate (CID 162213063) is 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate.
What is the SMILES notation for 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate?
The canonical SMILES for 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate is C=C(N)c1ccc(CNCc2cc(Cl)c(O[C@H]3CCc4c(-c5ccccc5F)cccc43)cc2OCc2cncc(C#N)c2)cc1.CCCN(CCO)CCCCNCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.CC[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4CC(=O)OC)cccc32)cc1OCc1cncc(C#N)c1.CC[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4O)cccc32)cc1OCc1cncc(C#N)c1.CN(C)CCCCCNCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate?
The InChIKey is ZTCNBIZQDPFCAD-AYAGDNCFSA-N. The full InChI is InChI=1S/C38H42ClFN4O3.C38H32ClFN4O2.C36H38ClFN4O2.C36H36ClN3O5.C33H32ClN3O4/c1-2-15-44(17-18-45)16-6-5-14-42-25-29-20-34(39)38(21-37(29)46-26-28-19-27(22-41)23-43-24-28)47-36-13-12-31-30(9-7-10-33(31)36)32-8-3-4-11-35(32)40;1-24(42)28-11-9-25(10-12-28)19-44-22-29-16-34(39)38(17-37(29)45-23-27-15-26(18-41)20-43-21-27)46-36-14-13-31-30(6-4-7-33(31)36)32-5-2-3-8-35(32)40;1-42(2)16-7-3-6-15-40-23-27-18-32(37)36(19-35(27)43-24-26-17-25(20-39)21-41-22-26)44-34-14-13-29-28(10-8-11-31(29)34)30-9-4-5-12-33(30)38;1-3-27(21-41)40-20-26-14-32(37)35(16-34(26)44-22-24-13-23(17-38)18-39-19-24)45-33-12-11-30-29(9-6-10-31(30)33)28-8-5-4-7-25(28)15-36(42)43-2;1-2-24(19-38)37-18-23-13-29(34)33(14-32(23)40-20-22-12-21(15-35)16-36-17-22)41-31-11-10-26-25(7-5-8-28(26)31)27-6-3-4-9-30(27)39/h3-4,7-11,19-21,23-24,36,42,45H,2,5-6,12-18,25-26H2,1H3;2-12,15-17,20-21,36,44H,1,13-14,19,22-23,42H2;4-5,8-12,17-19,21-22,34,40H,3,6-7,13-16,23-24H2,1-2H3;4-10,13-14,16,18-19,27,33,40-41H,3,11-12,15,20-22H2,1-2H3;3-9,12-14,16-17,24,31,37-39H,2,10-11,18-20H2,1H3/t2*36-;34-;27-,33+;24-,31+/m00011/s1.
What are the key properties of 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate?
5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate has a molecular weight of 3097.80 g/mol, XLogP of 36.77, 66 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[[4-(1-aminoethenyl)phenyl]methylamino]methyl]-4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[5-(dimethylamino)pentylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[4-[2-hydroxyethyl(propyl)amino]butylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-5-[[(1S)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile;methyl 2-[2-[(1S)-1-[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]acetate is sourced from PubChem (CID 162213063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).