2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one

C19H18FN7O3 — CID 139494906

IUPAC2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCc1cnn2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5cccc(F)c5)C4)no3)c(=O)c12
InChIInChI=1S/C19H18FN7O3/c1-10-7-22-27-16(10)18(28)26(19(21)24-27)8-15-23-17(25-30-15)12-6-14(29-9-12)11-3-2-4-13(20)5-11/h2-5,7,12,14H,6,8-9H2,1H3,(H2,21,24)/t12-,14+/m0/s1
InChIKeyUCEMIMKHNJNYGN-GXTWGEPZSA-N
MW411.40 g/mol
LogP1.60
Rot. Bonds4

About 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one

2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 139494906) has the molecular formula C19H18FN7O3 and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID139494906
Molecular FormulaC19H18FN7O3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCc1cnn2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5cccc(F)c5)C4)no3)c(=O)c12
InChIInChI=1S/C19H18FN7O3/c1-10-7-22-27-16(10)18(28)26(19(21)24-27)8-15-23-17(25-30-15)12-6-14(29-9-12)11-3-2-4-13(20)5-11/h2-5,7,12,14H,6,8-9H2,1H3,(H2,21,24)/t12-,14+/m0/s1
InChIKeyUCEMIMKHNJNYGN-GXTWGEPZSA-N
XLogP1.60
TPSA126.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one (CID 139494906) is 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one is Cc1cnn2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5cccc(F)c5)C4)no3)c(=O)c12.
What is the InChIKey of 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is UCEMIMKHNJNYGN-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H18FN7O3/c1-10-7-22-27-16(10)18(28)26(19(21)24-27)8-15-23-17(25-30-15)12-6-14(29-9-12)11-3-2-4-13(20)5-11/h2-5,7,12,14H,6,8-9H2,1H3,(H2,21,24)/t12-,14+/m0/s1.
What are the key properties of 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 411.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[(3R,5R)-5-(3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 139494906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).