2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid

C20H22N4O4 — CID 120530351

IUPAC2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid
SMILESCOc1ccc(C(NC(=O)c2cc3cnn(C(C)C)c3nc2C)C(=O)O)cc1
InChIInChI=1S/C20H22N4O4/c1-11(2)24-18-14(10-21-24)9-16(12(3)22-18)19(25)23-17(20(26)27)13-5-7-15(28-4)8-6-13/h5-11,17H,1-4H3,(H,23,25)(H,26,27)
InChIKeyFLFMTKVPXYQSRT-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid

2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid (PubChem CID 120530351) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid
PubChem CID120530351
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid
SMILESCOc1ccc(C(NC(=O)c2cc3cnn(C(C)C)c3nc2C)C(=O)O)cc1
InChIInChI=1S/C20H22N4O4/c1-11(2)24-18-14(10-21-24)9-16(12(3)22-18)19(25)23-17(20(26)27)13-5-7-15(28-4)8-6-13/h5-11,17H,1-4H3,(H,23,25)(H,26,27)
InChIKeyFLFMTKVPXYQSRT-UHFFFAOYSA-N
XLogP2.88
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid (CID 120530351) is 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid is COc1ccc(C(NC(=O)c2cc3cnn(C(C)C)c3nc2C)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid?
The InChIKey is FLFMTKVPXYQSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-11(2)24-18-14(10-21-24)9-16(12(3)22-18)19(25)23-17(20(26)27)13-5-7-15(28-4)8-6-13/h5-11,17H,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid?
2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 120530351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).