2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid

C22H26N4O3 — CID 119347213

IUPAC2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESCCC(C)n1ncc2c(C(=O)N(CCc3ccccc3)CC(=O)O)cc(C)nc21
InChIInChI=1S/C22H26N4O3/c1-4-16(3)26-21-19(13-23-26)18(12-15(2)24-21)22(29)25(14-20(27)28)11-10-17-8-6-5-7-9-17/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,27,28)
InChIKeyPVOHPYKIDWKGLZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.48
Rot. Bonds8

About 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid

2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid (PubChem CID 119347213) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
PubChem CID119347213
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESCCC(C)n1ncc2c(C(=O)N(CCc3ccccc3)CC(=O)O)cc(C)nc21
InChIInChI=1S/C22H26N4O3/c1-4-16(3)26-21-19(13-23-26)18(12-15(2)24-21)22(29)25(14-20(27)28)11-10-17-8-6-5-7-9-17/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,27,28)
InChIKeyPVOHPYKIDWKGLZ-UHFFFAOYSA-N
XLogP3.48
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid (CID 119347213) is 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid is CCC(C)n1ncc2c(C(=O)N(CCc3ccccc3)CC(=O)O)cc(C)nc21.
What is the InChIKey of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
The InChIKey is PVOHPYKIDWKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-16(3)26-21-19(13-23-26)18(12-15(2)24-21)22(29)25(14-20(27)28)11-10-17-8-6-5-7-9-17/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,27,28).
What are the key properties of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid?
2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 394.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 119347213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).