N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C210H222F18N44O4S6 — CID 158555631

About N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 158555631) has the molecular formula C210H222F18N44O4S6 and a molecular weight of 3960.76 g/mol. Its IUPAC name is N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 158555631
• Molecular Formula: C210H222F18N44O4S6
• Molecular Weight: 3960.76 g/mol
• Exact Mass: 3957.66
• IUPAC Name: N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=CC(=C)Nc1cc(C)c(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.C=CC(=C)Nc1ccc(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1.C=CC(=C)Nc1ccc(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=C)Nc1cnc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)N1CC2CN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2CCN1CC2CCCC2C1
• InChI: InChI=1S/2C36H37F3N8S.C35H39F3N8OS.C35H34F3N7O2S.C35H34F3N7OS.C33H41F3N6S/c1-5-23(3)44-33-14-22(2)25(19-41-33)8-13-47-28(18-40)15-30-24(4)26(6-7-32(30)47)20-46-11-9-27(10-12-46)45-34-31-16-29(17-36(37,38)39)48-35(31)43-21-42-34;1-5-23(3)44-32-19-41-27(14-22(32)2)10-13-47-28(18-40)15-30-24(4)25(6-7-33(30)47)20-46-11-8-26(9-12-46)45-34-31-16-29(17-36(37,38)39)48-35(31)43-21-42-34;1-3-32(47)45-19-24-17-44(18-25(24)20-45)10-11-46-27(15-39)12-29-22(2)23(4-5-31(29)46)16-43-8-6-26(7-9-43)42-33-30-13-28(14-35(36,37)38)48-34(30)41-21-40-33;1-3-21(2)42-25-6-4-22(5-7-25)32(47)19-45-27(17-39)13-23-12-24(31(46)15-30(23)45)18-44-10-8-26(9-11-44)43-33-29-14-28(16-35(36,37)38)48-34(29)41-20-40-33;1-3-22(2)42-26-7-5-24(6-8-26)32(46)20-45-28(18-39)15-25-14-23(4-9-31(25)45)19-44-12-10-27(11-13-44)43-33-30-16-29(17-35(36,37)38)47-34(30)41-21-40-33;1-21-14-28-22(2)23(6-7-30(28)42(21)13-12-41-18-24-4-3-5-25(24)19-41)17-40-10-8-26(9-11-40)39-31-29-15-27(16-33(34,35)36)43-32(29)38-20-37-31/h5-7,14-16,19,21,27H,1,3,8-13,17,20H2,2,4H3,(H,41,44)(H,42,43,45);5-7,14-16,19,21,26,44H,1,3,8-13,17,20H2,2,4H3,(H,42,43,45);3-5,12-13,21,24-26H,1,6-11,14,16-20H2,2H3,(H,40,41,42);3-7,12-15,20,26,32,42,46-47H,1-2,8-11,16,18-19H2,(H,40,41,43);3-9,14-16,21,27,32,42,46H,1-2,10-13,17,19-20H2,(H,40,41,43);6-7,14-15,20,24-26H,3-5,8-13,16-19H2,1-2H3,(H,37,38,39)
• InChIKey: HQGJLZUSJQMGEN-UHFFFAOYSA-N
• XLogP: 43.68
• TPSA: 556.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 53
• Rotatable Bonds: 61
• Heavy Atoms: 282
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3960.76
LogP ≤ 5	43.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 158555631) is N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CC(=C)Nc1cc(C)c(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.C=CC(=C)Nc1ccc(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1.C=CC(=C)Nc1ccc(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=C)Nc1cnc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)N1CC2CN(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2CCN1CC2CCCC2C1.

What is the InChIKey of N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is HQGJLZUSJQMGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H37F3N8S.C35H39F3N8OS.C35H34F3N7O2S.C35H34F3N7OS.C33H41F3N6S/c1-5-23(3)44-33-14-22(2)25(19-41-33)8-13-47-28(18-40)15-30-24(4)26(6-7-32(30)47)20-46-11-9-27(10-12-46)45-34-31-16-29(17-36(37,38)39)48-35(31)43-21-42-34;1-5-23(3)44-32-19-41-27(14-22(32)2)10-13-47-28(18-40)15-30-24(4)25(6-7-33(30)47)20-46-11-8-26(9-12-46)45-34-31-16-29(17-36(37,38)39)48-35(31)43-21-42-34;1-3-32(47)45-19-24-17-44(18-25(24)20-45)10-11-46-27(15-39)12-29-22(2)23(4-5-31(29)46)16-43-8-6-26(7-9-43)42-33-30-13-28(14-35(36,37)38)48-34(30)41-21-40-33;1-3-21(2)42-25-6-4-22(5-7-25)32(47)19-45-27(17-39)13-23-12-24(31(46)15-30(23)45)18-44-10-8-26(9-11-44)43-33-29-14-28(16-35(36,37)38)48-34(29)41-20-40-33;1-3-22(2)42-26-7-5-24(6-8-26)32(46)20-45-28(18-39)15-25-14-23(4-9-31(25)45)19-44-12-10-27(11-13-44)43-33-30-16-29(17-35(36,37)38)47-34(30)41-21-40-33;1-21-14-28-22(2)23(6-7-30(28)42(21)13-12-41-18-24-4-3-5-25(24)19-41)17-40-10-8-26(9-11-40)39-31-29-15-27(16-33(34,35)36)43-32(29)38-20-37-31/h5-7,14-16,19,21,27H,1,3,8-13,17,20H2,2,4H3,(H,41,44)(H,42,43,45);5-7,14-16,19,21,26,44H,1,3,8-13,17,20H2,2,4H3,(H,42,43,45);3-5,12-13,21,24-26H,1,6-11,14,16-20H2,2H3,(H,40,41,42);3-7,12-15,20,26,32,42,46-47H,1-2,8-11,16,18-19H2,(H,40,41,43);3-9,14-16,21,27,32,42,46H,1-2,10-13,17,19-20H2,(H,40,41,43);6-7,14-15,20,24-26H,3-5,8-13,16-19H2,1-2H3,(H,37,38,39).

What are the key properties of N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 3960.76 g/mol, XLogP of 43.68, 61 rotatable bonds, 13 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;1-[2-[5-(buta-1,3-dien-2-ylamino)-4-methyl-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[6-(buta-1,3-dien-2-ylamino)-4-methyl-3-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-[4-(buta-1,3-dien-2-ylamino)phenyl]-2-hydroxyethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[2-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 158555631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).