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

C25H21Cl2FN4O3 — CID 155420714

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H21Cl2FN4O3/c1-14(25-19(26)11-29-12-20(25)27)34-16-3-4-22-18(8-16)23(32-31-22)9-21(28)15-2-5-24(30-10-15)35-17-6-7-33-13-17/h2-5,8-12,14,17H,6-7,13H2,1H3,(H,31,32)/b21-9-/t14-,17?/m1/s1
InChIKeySAIDNIZPFGOJOD-QKGXRMTOSA-N
MW515.37 g/mol
LogP6.43
Rot. Bonds7

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

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 155420714) has the molecular formula C25H21Cl2FN4O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID155420714
Molecular FormulaC25H21Cl2FN4O3
Molecular Weight515.37 g/mol
Exact Mass514.10
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H21Cl2FN4O3/c1-14(25-19(26)11-29-12-20(25)27)34-16-3-4-22-18(8-16)23(32-31-22)9-21(28)15-2-5-24(30-10-15)35-17-6-7-33-13-17/h2-5,8-12,14,17H,6-7,13H2,1H3,(H,31,32)/b21-9-/t14-,17?/m1/s1
InChIKeySAIDNIZPFGOJOD-QKGXRMTOSA-N
XLogP6.43
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.37
LogP ≤ 56.43
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-(oxolan-3-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-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole (CID 155420714) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOC4)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-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is SAIDNIZPFGOJOD-QKGXRMTOSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O3/c1-14(25-19(26)11-29-12-20(25)27)34-16-3-4-22-18(8-16)23(32-31-22)9-21(28)15-2-5-24(30-10-15)35-17-6-7-33-13-17/h2-5,8-12,14,17H,6-7,13H2,1H3,(H,31,32)/b21-9-/t14-,17?/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 515.37 g/mol, XLogP of 6.43, 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-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 155420714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).