5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole

C19H18F2IN3O2 — CID 154728740

About 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole

5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole (PubChem CID 154728740) has the molecular formula C19H18F2IN3O2 and a molecular weight of 485.27 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole.

Molecular Properties

• Compound Name: 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
• PubChem CID: 154728740
• Molecular Formula: C19H18F2IN3O2
• Molecular Weight: 485.27 g/mol
• Exact Mass: 485.04
• IUPAC Name: 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
• SMILES: C[C@@H](Oc1ccc2c(c1)c(I)nn2C1CCCCO1)c1c(F)cncc1F
• InChI: InChI=1S/C19H18F2IN3O2/c1-11(18-14(20)9-23-10-15(18)21)27-12-5-6-16-13(8-12)19(22)24-25(16)17-4-2-3-7-26-17/h5-6,8-11,17H,2-4,7H2,1H3/t11-,17?/m1/s1
• InChIKey: RUYQBKKAWNBGSO-VCQTYVLVSA-N
• XLogP: 5.15
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.27
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?

The IUPAC name of 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole (CID 154728740) is 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole.

What is the SMILES notation for 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?

The canonical SMILES for 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole is C[C@@H](Oc1ccc2c(c1)c(I)nn2C1CCCCO1)c1c(F)cncc1F.

What is the InChIKey of 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?

The InChIKey is RUYQBKKAWNBGSO-VCQTYVLVSA-N. The full InChI is InChI=1S/C19H18F2IN3O2/c1-11(18-14(20)9-23-10-15(18)21)27-12-5-6-16-13(8-12)19(22)24-25(16)17-4-2-3-7-26-17/h5-6,8-11,17H,2-4,7H2,1H3/t11-,17?/m1/s1.

What are the key properties of 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole?

5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole has a molecular weight of 485.27 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole is sourced from PubChem (CID 154728740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).