[3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid

C14H14FN5O3S — CID 166060911

IUPAC[3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCn1ncc2c(NCc3ccc(NS(=O)(=O)O)cc3F)ccnc21
InChIInChI=1S/C14H14FN5O3S/c1-20-14-11(8-18-20)13(4-5-16-14)17-7-9-2-3-10(6-12(9)15)19-24(21,22)23/h2-6,8,19H,7H2,1H3,(H,16,17)(H,21,22,23)
InChIKeyNUKHMKIGVZNWAL-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.93
Rot. Bonds5

About [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid

[3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid (PubChem CID 166060911) has the molecular formula C14H14FN5O3S and a molecular weight of 351.36 g/mol. Its IUPAC name is [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid
PubChem CID166060911
Molecular FormulaC14H14FN5O3S
Molecular Weight351.36 g/mol
Exact Mass351.08
IUPAC Name[3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid
SMILESCn1ncc2c(NCc3ccc(NS(=O)(=O)O)cc3F)ccnc21
InChIInChI=1S/C14H14FN5O3S/c1-20-14-11(8-18-20)13(4-5-16-14)17-7-9-2-3-10(6-12(9)15)19-24(21,22)23/h2-6,8,19H,7H2,1H3,(H,16,17)(H,21,22,23)
InChIKeyNUKHMKIGVZNWAL-UHFFFAOYSA-N
XLogP1.93
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid?
The IUPAC name of [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid (CID 166060911) is [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid is Cn1ncc2c(NCc3ccc(NS(=O)(=O)O)cc3F)ccnc21.
What is the InChIKey of [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid?
The InChIKey is NUKHMKIGVZNWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O3S/c1-20-14-11(8-18-20)13(4-5-16-14)17-7-9-2-3-10(6-12(9)15)19-24(21,22)23/h2-6,8,19H,7H2,1H3,(H,16,17)(H,21,22,23).
What are the key properties of [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid?
[3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid has a molecular weight of 351.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 166060911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).