3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid

C26H22N4O3 — CID 175335071

IUPAC3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3n[nH]c(C#Cc4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C26H22N4O3/c1-16(2)10-25(31)28-21-12-20(14-27-15-21)18-7-9-24-22(13-18)23(29-30-24)8-6-17-4-3-5-19(11-17)26(32)33/h3-5,7,9,11-16H,10H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyBFQKDTLTXWXXTD-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.71
Rot. Bonds5

About 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid

3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid (PubChem CID 175335071) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid
PubChem CID175335071
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3n[nH]c(C#Cc4cccc(C(=O)O)c4)c3c2)c1
InChIInChI=1S/C26H22N4O3/c1-16(2)10-25(31)28-21-12-20(14-27-15-21)18-7-9-24-22(13-18)23(29-30-24)8-6-17-4-3-5-19(11-17)26(32)33/h3-5,7,9,11-16H,10H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyBFQKDTLTXWXXTD-UHFFFAOYSA-N
XLogP4.71
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid (CID 175335071) is 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid is CC(C)CC(=O)Nc1cncc(-c2ccc3n[nH]c(C#Cc4cccc(C(=O)O)c4)c3c2)c1.
What is the InChIKey of 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid?
The InChIKey is BFQKDTLTXWXXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-16(2)10-25(31)28-21-12-20(14-27-15-21)18-7-9-24-22(13-18)23(29-30-24)8-6-17-4-3-5-19(11-17)26(32)33/h3-5,7,9,11-16H,10H2,1-2H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid?
3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid has a molecular weight of 438.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid is sourced from PubChem (CID 175335071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).