2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid

C22H24N4O5 — CID 158799900

IUPAC2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CCC(=O)OC(C)(C)C)nc3)cc12
InChIInChI=1S/C22H24N4O5/c1-13(27)21-16-9-14(5-6-17(16)26(25-21)12-19(28)29)15-10-23-18(24-11-15)7-8-20(30)31-22(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyCHKROCJAIHZURV-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.05
Rot. Bonds7

About 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid

2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid (PubChem CID 158799900) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
PubChem CID158799900
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CCC(=O)OC(C)(C)C)nc3)cc12
InChIInChI=1S/C22H24N4O5/c1-13(27)21-16-9-14(5-6-17(16)26(25-21)12-19(28)29)15-10-23-18(24-11-15)7-8-20(30)31-22(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyCHKROCJAIHZURV-UHFFFAOYSA-N
XLogP3.05
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid (CID 158799900) is 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CCC(=O)OC(C)(C)C)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?
The InChIKey is CHKROCJAIHZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13(27)21-16-9-14(5-6-17(16)26(25-21)12-19(28)29)15-10-23-18(24-11-15)7-8-20(30)31-22(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29).
What are the key properties of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?
2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid has a molecular weight of 424.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid is sourced from PubChem (CID 158799900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).