2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid

C16H11FN6O3 — CID 150896043

IUPAC2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)cc1C(=O)O
InChIInChI=1S/C16H11FN6O3/c17-10-2-11(18)8(16(24)25)1-7(10)13-12-14(26-23-15(12)19)9(5-20-13)6-3-21-22-4-6/h1-5H,18H2,(H2,19,23)(H,21,22)(H,24,25)
InChIKeyKYZZDINTLXUBRZ-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.28
Rot. Bonds3

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

2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid (PubChem CID 150896043) has the molecular formula C16H11FN6O3 and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid
PubChem CID150896043
Molecular FormulaC16H11FN6O3
Molecular Weight354.30 g/mol
Exact Mass354.09
IUPAC Name2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)cc1C(=O)O
InChIInChI=1S/C16H11FN6O3/c17-10-2-11(18)8(16(24)25)1-7(10)13-12-14(26-23-15(12)19)9(5-20-13)6-3-21-22-4-6/h1-5H,18H2,(H2,19,23)(H,21,22)(H,24,25)
InChIKeyKYZZDINTLXUBRZ-UHFFFAOYSA-N
XLogP2.28
TPSA156.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-(3-phenyl-1H-pyrazolo[4,3-c]pyridin-4-yl)-1,2-oxazole
CID 155553629
3-(1-fluoro-1-quinolin-6-ylethyl)-5-(1H-pyrazol-5-yl)-[1,2]oxazolo[5,4-b]pyridine
CID 68075621
3-(4-Fluoro-phenyl)-5-(2-pyridin-2-yl-2H-pyrazol-3-yl)-benzo[c]isoxazole
CID 73051107
4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-indazol-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059934
4-[3-Benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 118937066
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-3-fluorobenzoic acid
CID 118937072
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]-2-fluorobenzoic acid
CID 118937124
3,5-dimethyl-4-[7-[2-(trifluoromethyl)pyridin-3-yl]-1H-indazol-5-yl]-1,2-oxazole
CID 121292978
3,5-dimethyl-4-[7-[4-(trifluoromethyl)pyridin-3-yl]-1H-indazol-5-yl]-1,2-oxazole
CID 121293024
3,5-bis(ethenyl)-4-[7-[4-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1,2-oxazole
CID 147233155
[4-[3-Amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 147346367
[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 148126067

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid (CID 150896043) is 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid is Nc1cc(F)c(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid?
The InChIKey is KYZZDINTLXUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O3/c17-10-2-11(18)8(16(24)25)1-7(10)13-12-14(26-23-15(12)19)9(5-20-13)6-3-21-22-4-6/h1-5H,18H2,(H2,19,23)(H,21,22)(H,24,25).
What are the key properties of 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid?
2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid has a molecular weight of 354.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 150896043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).