(E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide

C77H84F8N12O4 — CID 155430027

About (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide

(E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide (PubChem CID 155430027) has the molecular formula C77H84F8N12O4 and a molecular weight of 1393.58 g/mol. Its IUPAC name is (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide
• PubChem CID: 155430027
• Molecular Formula: C77H84F8N12O4
• Molecular Weight: 1393.58 g/mol
• Exact Mass: 1392.66
• IUPAC Name: (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide
• SMILES: CN(C)C(=O)/C=C/CN(C)[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CC(CN(C)C(=O)/C=C/CNC4CCN(c5ccc(/C(=C(/CC(F)(F)F)c6ccccc6)c6ccc7c(c6)c(F)nn7C6CCCCO6)cn5)CC4)CCO3)cn2)C1
• InChI: InChI=1S/C77H84F8N12O4/c1-91(2)68(98)22-15-36-92(3)59-20-14-37-95(50-59)67-31-27-57(48-88-67)73(63(46-77(83,84)85)53-18-9-6-10-19-53)55-25-29-65-61(44-55)75(79)90-97(65)71-42-51(34-41-101-71)49-93(4)69(99)21-13-35-86-58-32-38-94(39-33-58)66-30-26-56(47-87-66)72(62(45-76(80,81)82)52-16-7-5-8-17-52)54-24-28-64-60(43-54)74(78)89-96(64)70-23-11-12-40-100-70/h5-10,13,15-19,21-22,24-31,43-44,47-48,51,58-59,70-71,86H,11-12,14,20,23,32-42,45-46,49-50H2,1-4H3/b21-13+,22-15+,72-62-,73-63-/t51?,59-,70?,71?/m0/s1
• InChIKey: WLBXTPVEFLIRAH-BDCGRVNXSA-N
• XLogP: 14.72
• TPSA: 142.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.58
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

The IUPAC name of (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide (CID 155430027) is (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide.

What is the SMILES notation for (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

The canonical SMILES for (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide is CN(C)C(=O)/C=C/CN(C)[C@H]1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CC(CN(C)C(=O)/C=C/CNC4CCN(c5ccc(/C(=C(/CC(F)(F)F)c6ccccc6)c6ccc7c(c6)c(F)nn7C6CCCCO6)cn5)CC4)CCO3)cn2)C1.

What is the InChIKey of (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

The InChIKey is WLBXTPVEFLIRAH-BDCGRVNXSA-N. The full InChI is InChI=1S/C77H84F8N12O4/c1-91(2)68(98)22-15-36-92(3)59-20-14-37-95(50-59)67-31-27-57(48-88-67)73(63(46-77(83,84)85)53-18-9-6-10-19-53)55-25-29-65-61(44-55)75(79)90-97(65)71-42-51(34-41-101-71)49-93(4)69(99)21-13-35-86-58-32-38-94(39-33-58)66-30-26-56(47-87-66)72(62(45-76(80,81)82)52-16-7-5-8-17-52)54-24-28-64-60(43-54)74(78)89-96(64)70-23-11-12-40-100-70/h5-10,13,15-19,21-22,24-31,43-44,47-48,51,58-59,70-71,86H,11-12,14,20,23,32-42,45-46,49-50H2,1-4H3/b21-13+,22-15+,72-62-,73-63-/t51?,59-,70?,71?/m0/s1.

What are the key properties of (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide?

(E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide has a molecular weight of 1393.58 g/mol, XLogP of 14.72, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[2-[5-[(Z)-1-[6-[(3S)-3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]piperidin-1-yl]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoroindazol-1-yl]oxan-4-yl]methyl]-N-methyl-4-[[1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-4-yl]amino]but-2-enamide is sourced from PubChem (CID 155430027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).