1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide

C218H223F18N45O4S6 — CID 162084430

About 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide

1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide (PubChem CID 162084430) has the molecular formula C218H223F18N45O4S6 and a molecular weight of 4071.86 g/mol. Its IUPAC name is 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 162084430
• Molecular Formula: C218H223F18N45O4S6
• Molecular Weight: 4071.86 g/mol
• Exact Mass: 4068.67
• IUPAC Name: 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=C)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=C)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)nc1C.C=CC(=C)Nc1cnc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=C)Nc1ncc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1CC
• InChI: InChI=1S/C37H38F3N7O2S.C37H38F3N7S.3C36H37F3N8S.C36H36F3N7O2S/c1-4-23-14-24(6-8-31(23)45-34(49)5-2)33(48)20-47-27(18-41)15-29-22(3)25(7-9-32(29)47)19-46-12-10-26(11-13-46)44-35-30-16-28(17-37(38,39)40)50-36(30)43-21-42-35;1-5-24(3)44-33-8-6-26(16-23(33)2)10-15-47-29(20-41)17-31-25(4)27(7-9-34(31)47)21-46-13-11-28(12-14-46)45-35-32-18-30(19-37(38,39)40)48-36(32)43-22-42-35;1-5-22(2)43-32-8-7-26(44-24(32)4)12-15-47-28(19-40)16-30-23(3)25(6-9-33(30)47)20-46-13-10-27(11-14-46)45-34-31-17-29(18-36(37,38)39)48-35(31)42-21-41-34;1-5-23(3)44-33-22(2)14-25(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;1-4-33(48)44-30-7-5-23(13-21(30)2)32(47)19-46-26(17-40)14-28-22(3)24(6-8-31(28)46)18-45-11-9-25(10-12-45)43-34-29-15-27(16-36(37,38)39)49-35(29)42-20-41-34/h5-9,14-16,21,26,33,48H,2,4,10-13,17,19-20H2,1,3H3,(H,45,49)(H,42,43,44);5-9,16-18,22,28,44H,1,3,10-15,19,21H2,2,4H3,(H,42,43,45);5-9,16-17,21,27,43H,1-2,10-15,18,20H2,3-4H3,(H,41,42,45);5-7,14-16,19,21,27H,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);4-8,13-15,20,25,32,47H,1,9-12,16,18-19H2,2-3H3,(H,44,48)(H,41,42,43)
• InChIKey: ZCTRSDONKPQHEA-UHFFFAOYSA-N
• XLogP: 47.47
• TPSA: 604.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 53
• Rotatable Bonds: 65
• Heavy Atoms: 291
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4071.86
LogP ≤ 5	47.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide (CID 162084430) is 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide is C=CC(=C)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=C)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)nc1C.C=CC(=C)Nc1cnc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=C)Nc1ncc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1CC.

What is the InChIKey of 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?

The InChIKey is ZCTRSDONKPQHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N7O2S.C37H38F3N7S.3C36H37F3N8S.C36H36F3N7O2S/c1-4-23-14-24(6-8-31(23)45-34(49)5-2)33(48)20-47-27(18-41)15-29-22(3)25(7-9-32(29)47)19-46-12-10-26(11-13-46)44-35-30-16-28(17-37(38,39)40)50-36(30)43-21-42-35;1-5-24(3)44-33-8-6-26(16-23(33)2)10-15-47-29(20-41)17-31-25(4)27(7-9-34(31)47)21-46-13-11-28(12-14-46)45-35-32-18-30(19-37(38,39)40)48-36(32)43-22-42-35;1-5-22(2)43-32-8-7-26(44-24(32)4)12-15-47-28(19-40)16-30-23(3)25(6-9-33(30)47)20-46-13-10-27(11-14-46)45-34-31-17-29(18-36(37,38)39)48-35(31)42-21-41-34;1-5-23(3)44-33-22(2)14-25(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;1-4-33(48)44-30-7-5-23(13-21(30)2)32(47)19-46-26(17-40)14-28-22(3)24(6-8-31(28)46)18-45-11-9-25(10-12-45)43-34-29-15-27(16-36(37,38)39)49-35(29)42-20-41-34/h5-9,14-16,21,26,33,48H,2,4,10-13,17,19-20H2,1,3H3,(H,45,49)(H,42,43,44);5-9,16-18,22,28,44H,1,3,10-15,19,21H2,2,4H3,(H,42,43,45);5-9,16-17,21,27,43H,1-2,10-15,18,20H2,3-4H3,(H,41,42,45);5-7,14-16,19,21,27H,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);4-8,13-15,20,25,32,47H,1,9-12,16,18-19H2,2-3H3,(H,44,48)(H,41,42,43).

What are the key properties of 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide?

1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide has a molecular weight of 4071.86 g/mol, XLogP of 47.47, 65 rotatable bonds, 14 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(buta-1,3-dien-2-ylamino)-3-methylphenyl]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-[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-[5-(buta-1,3-dien-2-ylamino)-6-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)-5-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;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-ethylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 162084430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).