2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid

C12H13FN6O3 — CID 171654630

IUPAC2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CCNc2ccnc(F)n2)cn1
InChIInChI=1S/C12H13FN6O3/c13-12-15-3-1-9(18-12)14-4-2-10(20)17-8-5-16-19(6-8)7-11(21)22/h1,3,5-6H,2,4,7H2,(H,17,20)(H,21,22)(H,14,15,18)
InChIKeyUVAPDJHHFIKBIS-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.34
Rot. Bonds7

About 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid

2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid (PubChem CID 171654630) has the molecular formula C12H13FN6O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid
PubChem CID171654630
Molecular FormulaC12H13FN6O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CCNc2ccnc(F)n2)cn1
InChIInChI=1S/C12H13FN6O3/c13-12-15-3-1-9(18-12)14-4-2-10(20)17-8-5-16-19(6-8)7-11(21)22/h1,3,5-6H,2,4,7H2,(H,17,20)(H,21,22)(H,14,15,18)
InChIKeyUVAPDJHHFIKBIS-UHFFFAOYSA-N
XLogP0.34
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-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-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid (CID 171654630) is 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)CCNc2ccnc(F)n2)cn1.
What is the InChIKey of 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is UVAPDJHHFIKBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6O3/c13-12-15-3-1-9(18-12)14-4-2-10(20)17-8-5-16-19(6-8)7-11(21)22/h1,3,5-6H,2,4,7H2,(H,17,20)(H,21,22)(H,14,15,18).
What are the key properties of 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid?
2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 308.27 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-fluoropyrimidin-4-yl)amino]propanoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 171654630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).