4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine

C16H13FN6O3S — CID 151245411

IUPAC4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCS(=O)(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C16H13FN6O3S/c1-27(24,25)12-2-8(10(17)3-11(12)18)14-13-15(26-23-16(13)19)9(6-20-14)7-4-21-22-5-7/h2-6H,18H2,1H3,(H2,19,23)(H,21,22)
InChIKeyNREUAAKBKNPNKX-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.99
Rot. Bonds3

About 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine

4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine (PubChem CID 151245411) has the molecular formula C16H13FN6O3S and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine.

Molecular Properties

Compound Name4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
PubChem CID151245411
Molecular FormulaC16H13FN6O3S
Molecular Weight388.38 g/mol
Exact Mass388.08
IUPAC Name4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCS(=O)(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C16H13FN6O3S/c1-27(24,25)12-2-8(10(17)3-11(12)18)14-13-15(26-23-16(13)19)9(6-20-14)7-4-21-22-5-7/h2-6H,18H2,1H3,(H2,19,23)(H,21,22)
InChIKeyNREUAAKBKNPNKX-UHFFFAOYSA-N
XLogP1.99
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine (CID 151245411) is 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine.
What is the SMILES notation for 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The canonical SMILES for 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine is CS(=O)(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The InChIKey is NREUAAKBKNPNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O3S/c1-27(24,25)12-2-8(10(17)3-11(12)18)14-13-15(26-23-16(13)19)9(6-20-14)7-4-21-22-5-7/h2-6H,18H2,1H3,(H2,19,23)(H,21,22).
What are the key properties of 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine has a molecular weight of 388.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine is sourced from PubChem (CID 151245411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).