[3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone

C56H53Cl4FN12O4 — CID 155041212

IUPAC[3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone
SMILESCC1CN(C(=O)c2ccc(/C(F)=C/c3n[nH]c4cc(CC5CN(C(=O)c6ccc(/C=C/c7n[nH]c8ccc(O[C@H](C)c9c(Cl)cncc9Cl)cc78)cn6)CC(C)N5)c(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC(C)N1
InChIInChI=1S/C56H53Cl4FN12O4/c1-29-25-72(26-30(2)66-29)55(74)49-12-8-35(20-65-49)45(61)18-51-40-17-52(77-33(5)54-43(59)23-63-24-44(54)60)36(15-50(40)70-71-51)14-37-28-73(27-31(3)67-37)56(75)48-11-7-34(19-64-48)6-10-46-39-16-38(9-13-47(39)69-68-46)76-32(4)53-41(57)21-62-22-42(53)58/h6-13,15-24,29-33,37,66-67H,14,25-28H2,1-5H3,(H,68,69)(H,70,71)/b10-6+,45-18-/t29?,30?,31?,32-,33-,37?/m1/s1
InChIKeyLJXIYRMSCIJFRU-ZAZUSLLJSA-N
MW1118.93 g/mol
LogP11.42
Rot. Bonds14

About [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone

[3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone (PubChem CID 155041212) has the molecular formula C56H53Cl4FN12O4 and a molecular weight of 1118.93 g/mol. Its IUPAC name is [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone
PubChem CID155041212
Molecular FormulaC56H53Cl4FN12O4
Molecular Weight1118.93 g/mol
Exact Mass1116.31
IUPAC Name[3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone
SMILESCC1CN(C(=O)c2ccc(/C(F)=C/c3n[nH]c4cc(CC5CN(C(=O)c6ccc(/C=C/c7n[nH]c8ccc(O[C@H](C)c9c(Cl)cncc9Cl)cc78)cn6)CC(C)N5)c(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC(C)N1
InChIInChI=1S/C56H53Cl4FN12O4/c1-29-25-72(26-30(2)66-29)55(74)49-12-8-35(20-65-49)45(61)18-51-40-17-52(77-33(5)54-43(59)23-63-24-44(54)60)36(15-50(40)70-71-51)14-37-28-73(27-31(3)67-37)56(75)48-11-7-34(19-64-48)6-10-46-39-16-38(9-13-47(39)69-68-46)76-32(4)53-41(57)21-62-22-42(53)58/h6-13,15-24,29-33,37,66-67H,14,25-28H2,1-5H3,(H,68,69)(H,70,71)/b10-6+,45-18-/t29?,30?,31?,32-,33-,37?/m1/s1
InChIKeyLJXIYRMSCIJFRU-ZAZUSLLJSA-N
XLogP11.42
TPSA192.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.93
LogP ≤ 511.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone?
The IUPAC name of [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone (CID 155041212) is [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone.
What is the SMILES notation for [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone?
The canonical SMILES for [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone is CC1CN(C(=O)c2ccc(/C(F)=C/c3n[nH]c4cc(CC5CN(C(=O)c6ccc(/C=C/c7n[nH]c8ccc(O[C@H](C)c9c(Cl)cncc9Cl)cc78)cn6)CC(C)N5)c(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC(C)N1.
What is the InChIKey of [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone?
The InChIKey is LJXIYRMSCIJFRU-ZAZUSLLJSA-N. The full InChI is InChI=1S/C56H53Cl4FN12O4/c1-29-25-72(26-30(2)66-29)55(74)49-12-8-35(20-65-49)45(61)18-51-40-17-52(77-33(5)54-43(59)23-63-24-44(54)60)36(15-50(40)70-71-51)14-37-28-73(27-31(3)67-37)56(75)48-11-7-34(19-64-48)6-10-46-39-16-38(9-13-47(39)69-68-46)76-32(4)53-41(57)21-62-22-42(53)58/h6-13,15-24,29-33,37,66-67H,14,25-28H2,1-5H3,(H,68,69)(H,70,71)/b10-6+,45-18-/t29?,30?,31?,32-,33-,37?/m1/s1.
What are the key properties of [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone?
[3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone has a molecular weight of 1118.93 g/mol, XLogP of 11.42, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(3,5-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-2-fluoroethenyl]-1H-indazol-6-yl]methyl]-5-methylpiperazin-1-yl]-[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 155041212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).