[4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C19H18FN6O6P — CID 149184960

IUPAC[4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCCC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C19H18FN6O6P/c1-2-15(27)11-3-10(13(20)4-14(11)21)17-16-18(32-25-19(16)22)12(6-23-17)9-5-24-26(7-9)8-31-33(28,29)30/h3-7H,2,8,21H2,1H3,(H2,22,25)(H2,28,29,30)
InChIKeyXBRSWGGEMGSUHX-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.72
Rot. Bonds7

About [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 149184960) has the molecular formula C19H18FN6O6P and a molecular weight of 476.36 g/mol. Its IUPAC name is [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
PubChem CID149184960
Molecular FormulaC19H18FN6O6P
Molecular Weight476.36 g/mol
Exact Mass476.10
IUPAC Name[4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCCC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C19H18FN6O6P/c1-2-15(27)11-3-10(13(20)4-14(11)21)17-16-18(32-25-19(16)22)12(6-23-17)9-5-24-26(7-9)8-31-33(28,29)30/h3-7H,2,8,21H2,1H3,(H2,22,25)(H2,28,29,30)
InChIKeyXBRSWGGEMGSUHX-UHFFFAOYSA-N
XLogP2.72
TPSA192.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 149184960) is [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CCC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The InChIKey is XBRSWGGEMGSUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN6O6P/c1-2-15(27)11-3-10(13(20)4-14(11)21)17-16-18(32-25-19(16)22)12(6-23-17)9-5-24-26(7-9)8-31-33(28,29)30/h3-7H,2,8,21H2,1H3,(H2,22,25)(H2,28,29,30).
What are the key properties of [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
[4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 476.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 149184960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).