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

C31H31Cl2FN4O4 — CID 135298168

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

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-1-(oxan-2-yl)indazole (PubChem CID 135298168) has the molecular formula C31H31Cl2FN4O4 and a molecular weight of 613.52 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]-1-(oxan-2-yl)indazole.

Molecular Properties

• Compound Name: 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-1-(oxan-2-yl)indazole
• PubChem CID: 135298168
• Molecular Formula: C31H31Cl2FN4O4
• Molecular Weight: 613.52 g/mol
• Exact Mass: 612.17
• IUPAC Name: 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-1-(oxan-2-yl)indazole
• SMILES: C[C@@H](Oc1ccc2c(c1)c(/C=C(\F)c1ccc(OC3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C31H31Cl2FN4O4/c1-19(31-24(32)17-35-18-25(31)33)41-22-6-7-28-23(14-22)27(37-38(28)30-4-2-3-11-40-30)15-26(34)20-5-8-29(36-16-20)42-21-9-12-39-13-10-21/h5-8,14-19,21,30H,2-4,9-13H2,1H3/b26-15-/t19-,30?/m1/s1
• InChIKey: DSPAQAXMZLAMTA-ALJFMFELSA-N
• XLogP: 8.00
• TPSA: 80.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.52
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-1-(oxan-2-yl)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]-1-(oxan-2-yl)indazole (CID 135298168) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-1-(oxan-2-yl)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]-1-(oxan-2-yl)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]-1-(oxan-2-yl)indazole is C[C@@H](Oc1ccc2c(c1)c(/C=C(\F)c1ccc(OC3CCOCC3)nc1)nn2C1CCCCO1)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]-1-(oxan-2-yl)indazole?

The InChIKey is DSPAQAXMZLAMTA-ALJFMFELSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O4/c1-19(31-24(32)17-35-18-25(31)33)41-22-6-7-28-23(14-22)27(37-38(28)30-4-2-3-11-40-30)15-26(34)20-5-8-29(36-16-20)42-21-9-12-39-13-10-21/h5-8,14-19,21,30H,2-4,9-13H2,1H3/b26-15-/t19-,30?/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]-1-(oxan-2-yl)indazole?

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-1-(oxan-2-yl)indazole has a molecular weight of 613.52 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 135298168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).