2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid

C16H12F3N5O2 — CID 71285654

IUPAC2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid
SMILESN/C(=N\CC(=O)O)c1nn(Cc2cccc(F)c2F)c2ncc(F)cc12
InChIInChI=1S/C16H12F3N5O2/c17-9-4-10-14(15(20)21-6-12(25)26)23-24(16(10)22-5-9)7-8-2-1-3-11(18)13(8)19/h1-5H,6-7H2,(H2,20,21)(H,25,26)
InChIKeySUKZXGDJEAOTQE-UHFFFAOYSA-N
MW363.30 g/mol
LogP1.69
Rot. Bonds5

About 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid

2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid (PubChem CID 71285654) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid
PubChem CID71285654
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid
SMILESN/C(=N\CC(=O)O)c1nn(Cc2cccc(F)c2F)c2ncc(F)cc12
InChIInChI=1S/C16H12F3N5O2/c17-9-4-10-14(15(20)21-6-12(25)26)23-24(16(10)22-5-9)7-8-2-1-3-11(18)13(8)19/h1-5H,6-7H2,(H2,20,21)(H,25,26)
InChIKeySUKZXGDJEAOTQE-UHFFFAOYSA-N
XLogP1.69
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid?
The IUPAC name of 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid (CID 71285654) is 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid is N/C(=N\CC(=O)O)c1nn(Cc2cccc(F)c2F)c2ncc(F)cc12.
What is the InChIKey of 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid?
The InChIKey is SUKZXGDJEAOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c17-9-4-10-14(15(20)21-6-12(25)26)23-24(16(10)22-5-9)7-8-2-1-3-11(18)13(8)19/h1-5H,6-7H2,(H2,20,21)(H,25,26).
What are the key properties of 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid?
2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid has a molecular weight of 363.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[1-[(2,3-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]methylidene]amino]acetic acid is sourced from PubChem (CID 71285654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).