N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide

C59H58F7N9O4 — CID 155054684

IUPACN-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide
SMILESCNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2cccc(-c3cc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5[nH]nc(F)c5c4)ccc3OCCNCCCC(=O)NC)c2)c2ccc3[nH]ncc3c2)cn1
InChIInChI=1S/C59H58F7N9O4/c1-67-52(76)13-7-23-69-25-27-78-51-21-17-42(55(41-16-20-50-46(32-41)57(60)75-74-50)47(33-58(61,62)63)37-9-4-3-5-10-37)31-45(51)38-11-6-12-39(29-38)48(34-59(64,65)66)56(40-15-19-49-44(30-40)36-72-73-49)43-18-22-54(71-35-43)79-28-26-70-24-8-14-53(77)68-2/h3-6,9-12,15-22,29-32,35-36,69-70H,7-8,13-14,23-28,33-34H2,1-2H3,(H,67,76)(H,68,77)(H,72,73)(H,74,75)/b55-47-,56-48-
InChIKeyPJNMEFZVZOKRFF-JAHFYCSGSA-N
MW1090.16 g/mol
LogP11.45
Rot. Bonds25

About N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide

N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide (PubChem CID 155054684) has the molecular formula C59H58F7N9O4 and a molecular weight of 1090.16 g/mol. Its IUPAC name is N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide.

Molecular Properties

Compound NameN-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide
PubChem CID155054684
Molecular FormulaC59H58F7N9O4
Molecular Weight1090.16 g/mol
Exact Mass1089.45
IUPAC NameN-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide
SMILESCNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2cccc(-c3cc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5[nH]nc(F)c5c4)ccc3OCCNCCCC(=O)NC)c2)c2ccc3[nH]ncc3c2)cn1
InChIInChI=1S/C59H58F7N9O4/c1-67-52(76)13-7-23-69-25-27-78-51-21-17-42(55(41-16-20-50-46(32-41)57(60)75-74-50)47(33-58(61,62)63)37-9-4-3-5-10-37)31-45(51)38-11-6-12-39(29-38)48(34-59(64,65)66)56(40-15-19-49-44(30-40)36-72-73-49)43-18-22-54(71-35-43)79-28-26-70-24-8-14-53(77)68-2/h3-6,9-12,15-22,29-32,35-36,69-70H,7-8,13-14,23-28,33-34H2,1-2H3,(H,67,76)(H,68,77)(H,72,73)(H,74,75)/b55-47-,56-48-
InChIKeyPJNMEFZVZOKRFF-JAHFYCSGSA-N
XLogP11.45
TPSA170.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.16
LogP ≤ 511.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide?
The IUPAC name of N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide (CID 155054684) is N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide.
What is the SMILES notation for N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide?
The canonical SMILES for N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide is CNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2cccc(-c3cc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5[nH]nc(F)c5c4)ccc3OCCNCCCC(=O)NC)c2)c2ccc3[nH]ncc3c2)cn1.
What is the InChIKey of N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide?
The InChIKey is PJNMEFZVZOKRFF-JAHFYCSGSA-N. The full InChI is InChI=1S/C59H58F7N9O4/c1-67-52(76)13-7-23-69-25-27-78-51-21-17-42(55(41-16-20-50-46(32-41)57(60)75-74-50)47(33-58(61,62)63)37-9-4-3-5-10-37)31-45(51)38-11-6-12-39(29-38)48(34-59(64,65)66)56(40-15-19-49-44(30-40)36-72-73-49)43-18-22-54(71-35-43)79-28-26-70-24-8-14-53(77)68-2/h3-6,9-12,15-22,29-32,35-36,69-70H,7-8,13-14,23-28,33-34H2,1-2H3,(H,67,76)(H,68,77)(H,72,73)(H,74,75)/b55-47-,56-48-.
What are the key properties of N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide?
N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide has a molecular weight of 1090.16 g/mol, XLogP of 11.45, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-[3-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-1-[6-[2-[[4-(methylamino)-4-oxobutyl]amino]ethoxy]-3-pyridinyl]but-1-en-2-yl]phenyl]phenoxy]ethylamino]butanamide is sourced from PubChem (CID 155054684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).