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

C27H25Cl2FN4O3 — CID 134593625

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESCC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OCC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H25Cl2FN4O3/c1-16(27-21(28)13-31-14-22(27)29)37-19-3-4-24-20(10-19)25(34-33-24)11-23(30)18-2-5-26(32-12-18)36-15-17-6-8-35-9-7-17/h2-5,10-14,16-17H,6-9,15H2,1H3,(H,33,34)/b23-11-
InChIKeyDVNHAFUQGJQFIJ-KSEXSDGBSA-N
MW543.43 g/mol
LogP7.07
Rot. Bonds8

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

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 134593625) has the molecular formula C27H25Cl2FN4O3 and a molecular weight of 543.43 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID134593625
Molecular FormulaC27H25Cl2FN4O3
Molecular Weight543.43 g/mol
Exact Mass542.13
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESCC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OCC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H25Cl2FN4O3/c1-16(27-21(28)13-31-14-22(27)29)37-19-3-4-24-20(10-19)25(34-33-24)11-23(30)18-2-5-26(32-12-18)36-15-17-6-8-35-9-7-17/h2-5,10-14,16-17H,6-9,15H2,1H3,(H,33,34)/b23-11-
InChIKeyDVNHAFUQGJQFIJ-KSEXSDGBSA-N
XLogP7.07
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole (CID 134593625) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole is CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OCC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is DVNHAFUQGJQFIJ-KSEXSDGBSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O3/c1-16(27-21(28)13-31-14-22(27)29)37-19-3-4-24-20(10-19)25(34-33-24)11-23(30)18-2-5-26(32-12-18)36-15-17-6-8-35-9-7-17/h2-5,10-14,16-17H,6-9,15H2,1H3,(H,33,34)/b23-11-.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 543.43 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-ylmethoxy)-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 134593625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).