About (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate
(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate (PubChem CID 158494394) has the molecular formula C181H261F13N26O10
and a molecular weight of 3208.22 g/mol. Its IUPAC name is (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate.
Frequently Asked Questions
What is the IUPAC name of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?
The IUPAC name of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate (CID 158494394) is (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate.
What is the SMILES notation for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?
The canonical SMILES for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate is CC(OC(=O)COC(=O)CO)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.
What is the InChIKey of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?
The InChIKey is HJCDCNZXKOXTCN-XTYYJNAESA-N. The full InChI is InChI=1S/C39H59F2N5O.C39H57F2N5O.C38H57F2N5O.C37H56F2N6O.C28H32F5N5O6/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(47)45-25-21-33(22-26-45)34-29-36(44(3)35-28-32(2)20-24-42-35)43-37(30-34)46-27-23-39(40,41)31-46;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45;1-17(44-25(41)15-43-24(40)14-39)26(42)37-8-4-18(5-9-37)19-11-22(35-23(12-19)38-10-6-27(29,30)16-38)36(2)21-13-20(3-7-34-21)28(31,32)33/h11-12,20,24,28-30,33H,4-10,13-19,21-23,25-27,31H2,1-3H3;8-9,11-12,20,24,28-30,33H,4-7,10,13-19,21-23,25-27,31H2,1-3H3;10-11,19,23,27-29,32H,3-9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43);10-11,19,23,27-28,31H,3-9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);3,7,11-13,17-18,39H,4-6,8-10,14-16H2,1-2H3/b12-11-;9-8+,12-11-;2*11-10-;.
What are the key properties of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?
(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate has a molecular weight of 3208.22 g/mol, XLogP of 42.97, 84 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate is sourced from PubChem (CID 158494394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).