[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid

C20H17FN6O2 — CID 90106243

IUPAC[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
SMILESCc1ccc(NCc2ccc(-c3cccc4nc(NC(=O)O)nn34)cc2)c(F)n1
InChIInChI=1S/C20H17FN6O2/c1-12-5-10-15(18(21)23-12)22-11-13-6-8-14(9-7-13)16-3-2-4-17-24-19(25-20(28)29)26-27(16)17/h2-10,22H,11H2,1H3,(H,25,26)(H,28,29)
InChIKeyRAXUVJXFSOXTMK-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.94
Rot. Bonds5

About [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid

[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid (PubChem CID 90106243) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
PubChem CID90106243
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
SMILESCc1ccc(NCc2ccc(-c3cccc4nc(NC(=O)O)nn34)cc2)c(F)n1
InChIInChI=1S/C20H17FN6O2/c1-12-5-10-15(18(21)23-12)22-11-13-6-8-14(9-7-13)16-3-2-4-17-24-19(25-20(28)29)26-27(16)17/h2-10,22H,11H2,1H3,(H,25,26)(H,28,29)
InChIKeyRAXUVJXFSOXTMK-UHFFFAOYSA-N
XLogP3.94
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?
The IUPAC name of [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid (CID 90106243) is [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid.
What is the SMILES notation for [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?
The canonical SMILES for [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid is Cc1ccc(NCc2ccc(-c3cccc4nc(NC(=O)O)nn34)cc2)c(F)n1.
What is the InChIKey of [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?
The InChIKey is RAXUVJXFSOXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-12-5-10-15(18(21)23-12)22-11-13-6-8-14(9-7-13)16-3-2-4-17-24-19(25-20(28)29)26-27(16)17/h2-10,22H,11H2,1H3,(H,25,26)(H,28,29).
What are the key properties of [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?
[5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid has a molecular weight of 392.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[(2-fluoro-6-methyl-3-pyridinyl)amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 90106243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).