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

C26H23Cl2FN4O3 — CID 134593742

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H23Cl2FN4O3/c1-15(26-20(27)13-30-14-21(26)28)35-18-3-4-23-19(10-18)24(33-32-23)11-22(29)16-2-5-25(31-12-16)36-17-6-8-34-9-7-17/h2-5,10-15,17H,6-9H2,1H3,(H,32,33)/b22-11-/t15-/m1/s1
InChIKeyPEXSCTKHWBIEIS-MFLNWZAWSA-N
MW529.40 g/mol
LogP6.83
Rot. Bonds7

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

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 134593742) has the molecular formula C26H23Cl2FN4O3 and a molecular weight of 529.40 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID134593742
Molecular FormulaC26H23Cl2FN4O3
Molecular Weight529.40 g/mol
Exact Mass528.11
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H23Cl2FN4O3/c1-15(26-20(27)13-30-14-21(26)28)35-18-3-4-23-19(10-18)24(33-32-23)11-22(29)16-2-5-25(31-12-16)36-17-6-8-34-9-7-17/h2-5,10-15,17H,6-9H2,1H3,(H,32,33)/b22-11-/t15-/m1/s1
InChIKeyPEXSCTKHWBIEIS-MFLNWZAWSA-N
XLogP6.83
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 56.83
H-Bond Donors ≤ 51
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-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole (CID 134593742) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-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-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOCC4)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-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is PEXSCTKHWBIEIS-MFLNWZAWSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O3/c1-15(26-20(27)13-30-14-21(26)28)35-18-3-4-23-19(10-18)24(33-32-23)11-22(29)16-2-5-25(31-12-16)36-17-6-8-34-9-7-17/h2-5,10-15,17H,6-9H2,1H3,(H,32,33)/b22-11-/t15-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 529.40 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 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-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 134593742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).