methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

C22H21FN6O4 — CID 148822666

IUPACmethyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C22H21FN6O4/c1-31-22(30)13-6-12(15(23)7-16(13)24)19-18-20(33-28-21(18)25)14(9-26-19)11-8-27-29(10-11)17-4-2-3-5-32-17/h6-10,17H,2-5,24H2,1H3,(H2,25,28)
InChIKeyOSCGIRVYKOIFGA-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.54
Rot. Bonds4

About methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (PubChem CID 148822666) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
PubChem CID148822666
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Namemethyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C22H21FN6O4/c1-31-22(30)13-6-12(15(23)7-16(13)24)19-18-20(33-28-21(18)25)14(9-26-19)11-8-27-29(10-11)17-4-2-3-5-32-17/h6-10,17H,2-5,24H2,1H3,(H2,25,28)
InChIKeyOSCGIRVYKOIFGA-UHFFFAOYSA-N
XLogP3.54
TPSA144.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (CID 148822666) is methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is COC(=O)c1cc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The InChIKey is OSCGIRVYKOIFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4/c1-31-22(30)13-6-12(15(23)7-16(13)24)19-18-20(33-28-21(18)25)14(9-26-19)11-8-27-29(10-11)17-4-2-3-5-32-17/h6-10,17H,2-5,24H2,1H3,(H2,25,28).
What are the key properties of methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate has a molecular weight of 452.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is sourced from PubChem (CID 148822666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).