5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole

C26H25Cl2FN6O — CID 134593673

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2FN6O/c1-16(26-21(27)13-31-14-22(26)28)36-19-4-5-24-20(10-19)25(34-33-24)11-23(29)17-2-3-18(32-12-17)15-35-8-6-30-7-9-35/h2-5,10-14,16,30H,6-9,15H2,1H3,(H,33,34)/b23-11-/t16-/m1/s1
InChIKeyNVFZEXWWSDEZKL-XYIDMMFISA-N
MW527.43 g/mol
LogP5.67
Rot. Bonds7

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 134593673) has the molecular formula C26H25Cl2FN6O and a molecular weight of 527.43 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID134593673
Molecular FormulaC26H25Cl2FN6O
Molecular Weight527.43 g/mol
Exact Mass526.15
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2FN6O/c1-16(26-21(27)13-31-14-22(26)28)36-19-4-5-24-20(10-19)25(34-33-24)11-23(29)17-2-3-18(32-12-17)15-35-8-6-30-7-9-35/h2-5,10-14,16,30H,6-9,15H2,1H3,(H,33,34)/b23-11-/t16-/m1/s1
InChIKeyNVFZEXWWSDEZKL-XYIDMMFISA-N
XLogP5.67
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole (CID 134593673) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is NVFZEXWWSDEZKL-XYIDMMFISA-N. The full InChI is InChI=1S/C26H25Cl2FN6O/c1-16(26-21(27)13-31-14-22(26)28)36-19-4-5-24-20(10-19)25(34-33-24)11-23(29)17-2-3-18(32-12-17)15-35-8-6-30-7-9-35/h2-5,10-14,16,30H,6-9,15H2,1H3,(H,33,34)/b23-11-/t16-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 527.43 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 134593673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).