(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide

C112H121F12I2N15O14S3 — CID 167603508

About (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide

(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (PubChem CID 167603508) has the molecular formula C112H121F12I2N15O14S3 and a molecular weight of 2479.28 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
• PubChem CID: 167603508
• Molecular Formula: C112H121F12I2N15O14S3
• Molecular Weight: 2479.28 g/mol
• Exact Mass: 2477.63
• IUPAC Name: (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
• SMILES: CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(I)cn2)C1.CS(=O)(=O)c1ccc(I)cc1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12
• InChI: InChI=1S/C39H43F4N5O5S.C34H35F4N5O4S.C16H14F4N2O.C16H22IN3O2.C7H7IO2S/c1-46(2)35(49)9-7-20-47-19-6-8-29(25-47)53-34-18-14-28(24-44-34)37(32(23-39(41,42)43)26-11-15-30(16-12-26)54(3,50)51)27-13-17-33-31(22-27)38(40)45-48(33)36-10-4-5-21-52-36;1-42(2)31(44)7-5-17-43-16-4-6-25(21-43)47-30-15-11-24(20-39-30)32(23-10-14-29-27(18-23)33(35)41-40-29)28(19-34(36,37)38)22-8-12-26(13-9-22)48(3,45)46;17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-19(2)16(21)6-4-10-20-9-3-5-14(12-20)22-15-8-7-13(17)11-18-15;1-11(9,10)7-4-2-6(8)3-5-7/h7,9,11-18,22,24,29,36H,4-6,8,10,19-21,23,25H2,1-3H3;5,7-15,18,20,25H,4,6,16-17,19,21H2,1-3H3,(H,40,41);6-7,10,14H,1-2,5,8-9H2;4,6-8,11,14H,3,5,9-10,12H2,1-2H3;2-5H,1H3/b9-7+,37-32-;7-5+,32-28-;;6-4+;/t29-,36?;25-;;14-;/m11.1./s1
• InChIKey: KBHNPBLWEQAVSJ-WEFVXALXSA-N
• XLogP: 21.02
• TPSA: 322.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2479.28
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

The IUPAC name of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (CID 167603508) is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.

What is the SMILES notation for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

The canonical SMILES for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(I)cn2)C1.CS(=O)(=O)c1ccc(I)cc1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.

What is the InChIKey of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

The InChIKey is KBHNPBLWEQAVSJ-WEFVXALXSA-N. The full InChI is InChI=1S/C39H43F4N5O5S.C34H35F4N5O4S.C16H14F4N2O.C16H22IN3O2.C7H7IO2S/c1-46(2)35(49)9-7-20-47-19-6-8-29(25-47)53-34-18-14-28(24-44-34)37(32(23-39(41,42)43)26-11-15-30(16-12-26)54(3,50)51)27-13-17-33-31(22-27)38(40)45-48(33)36-10-4-5-21-52-36;1-42(2)31(44)7-5-17-43-16-4-6-25(21-43)47-30-15-11-24(20-39-30)32(23-10-14-29-27(18-23)33(35)41-40-29)28(19-34(36,37)38)22-8-12-26(13-9-22)48(3,45)46;17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-19(2)16(21)6-4-10-20-9-3-5-14(12-20)22-15-8-7-13(17)11-18-15;1-11(9,10)7-4-2-6(8)3-5-7/h7,9,11-18,22,24,29,36H,4-6,8,10,19-21,23,25H2,1-3H3;5,7-15,18,20,25H,4,6,16-17,19,21H2,1-3H3,(H,40,41);6-7,10,14H,1-2,5,8-9H2;4,6-8,11,14H,3,5,9-10,12H2,1-2H3;2-5H,1H3/b9-7+,37-32-;7-5+,32-28-;;6-4+;/t29-,36?;25-;;14-;/m11.1./s1.

What are the key properties of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide has a molecular weight of 2479.28 g/mol, XLogP of 21.02, 28 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;1-iodo-4-methylsulfonylbenzene;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 167603508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).