(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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one

C294H439F16N43O8 — CID 158592671

IUPAC(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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)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.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C39H57F2N5O.C38H57F2N5O.C38H55F2N5O.C37H56F2N6O.C37H54F2N6O.C36H55F2N5O.C35H53F2N5O.C34H52F2N6O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(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;2*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;2*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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-35(44)42-22-18-30(19-23-42)31-26-33(41(3)32-25-29(2)17-21-39-32)40-34(27-31)43-24-20-36(37,38)28-43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-34(43)41-21-17-29(18-22-41)30-25-32(39-31-24-28(2)16-20-38-31)40-33(26-30)42-23-19-35(36,37)27-42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h8-9,11-12,20,24,28-30,33H,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);7-8,10-11,19,23,27-29,32H,3-6,9,12-18,20-22,24-26,30H2,1-2H3,(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);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);17,21,25-27,30H,4-16,18-20,22-24,28H2,1-3H3;16,20,24-26,29H,3-15,17-19,21-23,27H2,1-2H3,(H,38,39,40);16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)/b9-8+,12-11-;11-10-;8-7+,11-10-;11-10-;8-7+,11-10-;;;
InChIKeyHUQCUYZRWDNCCN-RVXCISQASA-N
MW5008.01 g/mol
LogP75.66
Rot. Bonds143

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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one

(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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one (PubChem CID 158592671) has the molecular formula C294H439F16N43O8 and a molecular weight of 5008.01 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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one.

Molecular Properties

Compound Name(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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
PubChem CID158592671
Molecular FormulaC294H439F16N43O8
Molecular Weight5008.01 g/mol
Exact Mass5004.50
IUPAC Name(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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)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.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C39H57F2N5O.C38H57F2N5O.C38H55F2N5O.C37H56F2N6O.C37H54F2N6O.C36H55F2N5O.C35H53F2N5O.C34H52F2N6O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(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;2*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;2*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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-35(44)42-22-18-30(19-23-42)31-26-33(41(3)32-25-29(2)17-21-39-32)40-34(27-31)43-24-20-36(37,38)28-43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-34(43)41-21-17-29(18-22-41)30-25-32(39-31-24-28(2)16-20-38-31)40-33(26-30)42-23-19-35(36,37)27-42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h8-9,11-12,20,24,28-30,33H,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);7-8,10-11,19,23,27-29,32H,3-6,9,12-18,20-22,24-26,30H2,1-2H3,(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);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);17,21,25-27,30H,4-16,18-20,22-24,28H2,1-3H3;16,20,24-26,29H,3-15,17-19,21-23,27H2,1-2H3,(H,38,39,40);16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)/b9-8+,12-11-;11-10-;8-7+,11-10-;11-10-;8-7+,11-10-;;;
InChIKeyHUQCUYZRWDNCCN-RVXCISQASA-N
XLogP75.66
TPSA511.97 Ų
H-Bond Donors6
H-Bond Acceptors43
Rotatable Bonds143
Heavy Atoms361
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005008.01
LogP ≤ 575.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1043

Analyze (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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one with MolForge

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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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one (CID 158592671) 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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one.
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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one is CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)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.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCCCCCCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCCCCCCCCC(=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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
The InChIKey is HUQCUYZRWDNCCN-RVXCISQASA-N. The full InChI is InChI=1S/C39H57F2N5O.C38H57F2N5O.C38H55F2N5O.C37H56F2N6O.C37H54F2N6O.C36H55F2N5O.C35H53F2N5O.C34H52F2N6O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(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;2*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;2*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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-35(44)42-22-18-30(19-23-42)31-26-33(41(3)32-25-29(2)17-21-39-32)40-34(27-31)43-24-20-36(37,38)28-43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-34(43)41-21-17-29(18-22-41)30-25-32(39-31-24-28(2)16-20-38-31)40-33(26-30)42-23-19-35(36,37)27-42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(43)41-21-17-28(18-22-41)29-25-31(39-30-24-27(2)16-20-37-30)40-33(38-29)42-23-19-34(35,36)26-42/h8-9,11-12,20,24,28-30,33H,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);7-8,10-11,19,23,27-29,32H,3-6,9,12-18,20-22,24-26,30H2,1-2H3,(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);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);17,21,25-27,30H,4-16,18-20,22-24,28H2,1-3H3;16,20,24-26,29H,3-15,17-19,21-23,27H2,1-2H3,(H,38,39,40);16,20,24-25,28H,3-15,17-19,21-23,26H2,1-2H3,(H,37,38,39,40)/b9-8+,12-11-;11-10-;8-7+,11-10-;11-10-;8-7+,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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one?
(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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one has a molecular weight of 5008.01 g/mol, XLogP of 75.66, 143 rotatable bonds, 6 hydrogen bond donors, and 43 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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(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-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]pentadecan-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-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;1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]pentadecan-1-one is sourced from PubChem (CID 158592671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).