3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol

C25H27FN4O4 — CID 130249714

IUPAC3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol
SMILESCOCCOc1cc(-c2cccc(CC(F)CCO)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C25H27FN4O4/c1-33-10-11-34-24-13-17(22-6-2-4-19(28-22)14-18(26)8-9-31)12-23-21(24)15-27-30(23)25-7-3-5-20(16-32)29-25/h2-7,12-13,15,18,31-32H,8-11,14,16H2,1H3
InChIKeySEINMHGPJWIDIX-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.26
Rot. Bonds11

About 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol

3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol (PubChem CID 130249714) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol.

Molecular Properties

Compound Name3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol
PubChem CID130249714
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol
SMILESCOCCOc1cc(-c2cccc(CC(F)CCO)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C25H27FN4O4/c1-33-10-11-34-24-13-17(22-6-2-4-19(28-22)14-18(26)8-9-31)12-23-21(24)15-27-30(23)25-7-3-5-20(16-32)29-25/h2-7,12-13,15,18,31-32H,8-11,14,16H2,1H3
InChIKeySEINMHGPJWIDIX-UHFFFAOYSA-N
XLogP3.26
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol?
The IUPAC name of 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol (CID 130249714) is 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol.
What is the SMILES notation for 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol?
The canonical SMILES for 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol is COCCOc1cc(-c2cccc(CC(F)CCO)n2)cc2c1cnn2-c1cccc(CO)n1.
What is the InChIKey of 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol?
The InChIKey is SEINMHGPJWIDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-33-10-11-34-24-13-17(22-6-2-4-19(28-22)14-18(26)8-9-31)12-23-21(24)15-27-30(23)25-7-3-5-20(16-32)29-25/h2-7,12-13,15,18,31-32H,8-11,14,16H2,1H3.
What are the key properties of 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol?
3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol has a molecular weight of 466.51 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol is sourced from PubChem (CID 130249714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).