bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride

C215H259Cl2F16N45O31 — CID 157169228

IUPACbis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7c(F)cc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7c(F)cc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC(=O)N1CCN(c2c(F)cc(C(=O)O)c(CNC3CCC(=O)NC3=O)c2F)CC1.Cl.Cl.O=C1CCC(N2Cc3c(cc(F)c(N4CCCCC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCN(CC5CCCCC5)CC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCN(CC5CCNCC5)CC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCNCC4)c3F)C2=O)C(=O)N1.O=Cc1c(C(=O)O)cc(F)c(N2CCCCC2)c1F
InChIInChI=1S/2C49H60F2N12O5.C24H30F2N4O3.C23H29F2N5O3.C22H28F2N4O6.C18H19F2N3O3.C17H18F2N4O3.C13H13F2NO3.2ClH/c2*1-30-36-27-53-49(56-45(36)63(33-5-3-4-6-33)48(68)42(30)31(2)64)54-40-9-7-34(26-52-40)60-21-17-58(18-22-60)16-15-57-13-11-32(12-14-57)28-59-19-23-61(24-20-59)44-38(50)25-35-37(43(44)51)29-62(47(35)67)39-8-10-41(65)55-46(39)66;25-18-12-16-17(14-30(24(16)33)19-6-7-20(31)27-23(19)32)21(26)22(18)29-10-8-28(9-11-29)13-15-4-2-1-3-5-15;24-17-11-15-16(13-30(23(15)33)18-1-2-19(31)27-22(18)32)20(25)21(17)29-9-7-28(8-10-29)12-14-3-5-26-6-4-14;1-22(2,3)34-21(33)28-8-6-27(7-9-28)18-14(23)10-12(20(31)32)13(17(18)24)11-25-15-4-5-16(29)26-19(15)30;19-12-8-10-11(15(20)16(12)22-6-2-1-3-7-22)9-23(18(10)26)13-4-5-14(24)21-17(13)25;18-11-7-9-10(14(19)15(11)22-5-3-20-4-6-22)8-23(17(9)26)12-1-2-13(24)21-16(12)25;14-10-6-8(13(18)19)9(7-17)11(15)12(10)16-4-2-1-3-5-16;;/h2*7,9,25-27,32-33,39H,3-6,8,10-24,28-29H2,1-2H3,(H,55,65,66)(H,52,53,54,56);12,15,19H,1-11,13-14H2,(H,27,31,32);11,14,18,26H,1-10,12-13H2,(H,27,31,32);10,15,25H,4-9,11H2,1-3H3,(H,31,32)(H,26,29,30);8,13H,1-7,9H2,(H,21,24,25);7,12,20H,1-6,8H2,(H,21,24,25);6-7H,1-5H2,(H,18,19);2*1H
InChIKeyOWDJEAPETDZLTR-UHFFFAOYSA-N
MW4344.60 g/mol
LogP18.55
Rot. Bonds44

About bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride

bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride (PubChem CID 157169228) has the molecular formula C215H259Cl2F16N45O31 and a molecular weight of 4344.60 g/mol. Its IUPAC name is bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Namebis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride
PubChem CID157169228
Molecular FormulaC215H259Cl2F16N45O31
Molecular Weight4344.60 g/mol
Exact Mass4340.92
IUPAC Namebis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7c(F)cc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7c(F)cc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC(=O)N1CCN(c2c(F)cc(C(=O)O)c(CNC3CCC(=O)NC3=O)c2F)CC1.Cl.Cl.O=C1CCC(N2Cc3c(cc(F)c(N4CCCCC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCN(CC5CCCCC5)CC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCN(CC5CCNCC5)CC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCNCC4)c3F)C2=O)C(=O)N1.O=Cc1c(C(=O)O)cc(F)c(N2CCCCC2)c1F
InChIInChI=1S/2C49H60F2N12O5.C24H30F2N4O3.C23H29F2N5O3.C22H28F2N4O6.C18H19F2N3O3.C17H18F2N4O3.C13H13F2NO3.2ClH/c2*1-30-36-27-53-49(56-45(36)63(33-5-3-4-6-33)48(68)42(30)31(2)64)54-40-9-7-34(26-52-40)60-21-17-58(18-22-60)16-15-57-13-11-32(12-14-57)28-59-19-23-61(24-20-59)44-38(50)25-35-37(43(44)51)29-62(47(35)67)39-8-10-41(65)55-46(39)66;25-18-12-16-17(14-30(24(16)33)19-6-7-20(31)27-23(19)32)21(26)22(18)29-10-8-28(9-11-29)13-15-4-2-1-3-5-15;24-17-11-15-16(13-30(23(15)33)18-1-2-19(31)27-22(18)32)20(25)21(17)29-9-7-28(8-10-29)12-14-3-5-26-6-4-14;1-22(2,3)34-21(33)28-8-6-27(7-9-28)18-14(23)10-12(20(31)32)13(17(18)24)11-25-15-4-5-16(29)26-19(15)30;19-12-8-10-11(15(20)16(12)22-6-2-1-3-7-22)9-23(18(10)26)13-4-5-14(24)21-17(13)25;18-11-7-9-10(14(19)15(11)22-5-3-20-4-6-22)8-23(17(9)26)12-1-2-13(24)21-16(12)25;14-10-6-8(13(18)19)9(7-17)11(15)12(10)16-4-2-1-3-5-16;;/h2*7,9,25-27,32-33,39H,3-6,8,10-24,28-29H2,1-2H3,(H,55,65,66)(H,52,53,54,56);12,15,19H,1-11,13-14H2,(H,27,31,32);11,14,18,26H,1-10,12-13H2,(H,27,31,32);10,15,25H,4-9,11H2,1-3H3,(H,31,32)(H,26,29,30);8,13H,1-7,9H2,(H,21,24,25);7,12,20H,1-6,8H2,(H,21,24,25);6-7H,1-5H2,(H,18,19);2*1H
InChIKeyOWDJEAPETDZLTR-UHFFFAOYSA-N
XLogP18.55
TPSA840.21 Ų
H-Bond Donors14
H-Bond Acceptors60
Rotatable Bonds44
Heavy Atoms309
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004344.60
LogP ≤ 518.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1060

Analyze bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride?
The IUPAC name of bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride (CID 157169228) is bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride.
What is the SMILES notation for bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride?
The canonical SMILES for bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7c(F)cc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7c(F)cc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC(=O)N1CCN(c2c(F)cc(C(=O)O)c(CNC3CCC(=O)NC3=O)c2F)CC1.Cl.Cl.O=C1CCC(N2Cc3c(cc(F)c(N4CCCCC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCN(CC5CCCCC5)CC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCN(CC5CCNCC5)CC4)c3F)C2=O)C(=O)N1.O=C1CCC(N2Cc3c(cc(F)c(N4CCNCC4)c3F)C2=O)C(=O)N1.O=Cc1c(C(=O)O)cc(F)c(N2CCCCC2)c1F.
What is the InChIKey of bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride?
The InChIKey is OWDJEAPETDZLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H60F2N12O5.C24H30F2N4O3.C23H29F2N5O3.C22H28F2N4O6.C18H19F2N3O3.C17H18F2N4O3.C13H13F2NO3.2ClH/c2*1-30-36-27-53-49(56-45(36)63(33-5-3-4-6-33)48(68)42(30)31(2)64)54-40-9-7-34(26-52-40)60-21-17-58(18-22-60)16-15-57-13-11-32(12-14-57)28-59-19-23-61(24-20-59)44-38(50)25-35-37(43(44)51)29-62(47(35)67)39-8-10-41(65)55-46(39)66;25-18-12-16-17(14-30(24(16)33)19-6-7-20(31)27-23(19)32)21(26)22(18)29-10-8-28(9-11-29)13-15-4-2-1-3-5-15;24-17-11-15-16(13-30(23(15)33)18-1-2-19(31)27-22(18)32)20(25)21(17)29-9-7-28(8-10-29)12-14-3-5-26-6-4-14;1-22(2,3)34-21(33)28-8-6-27(7-9-28)18-14(23)10-12(20(31)32)13(17(18)24)11-25-15-4-5-16(29)26-19(15)30;19-12-8-10-11(15(20)16(12)22-6-2-1-3-7-22)9-23(18(10)26)13-4-5-14(24)21-17(13)25;18-11-7-9-10(14(19)15(11)22-5-3-20-4-6-22)8-23(17(9)26)12-1-2-13(24)21-16(12)25;14-10-6-8(13(18)19)9(7-17)11(15)12(10)16-4-2-1-3-5-16;;/h2*7,9,25-27,32-33,39H,3-6,8,10-24,28-29H2,1-2H3,(H,55,65,66)(H,52,53,54,56);12,15,19H,1-11,13-14H2,(H,27,31,32);11,14,18,26H,1-10,12-13H2,(H,27,31,32);10,15,25H,4-9,11H2,1-3H3,(H,31,32)(H,26,29,30);8,13H,1-7,9H2,(H,21,24,25);7,12,20H,1-6,8H2,(H,21,24,25);6-7H,1-5H2,(H,18,19);2*1H.
What are the key properties of bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride?
bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride has a molecular weight of 4344.60 g/mol, XLogP of 18.55, 44 rotatable bonds, 14 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3,5-difluoro-2-formyl-4-piperidin-1-ylbenzoic acid;3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-(5,7-difluoro-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[5,7-difluoro-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3,5-difluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;dihydrochloride is sourced from PubChem (CID 157169228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).