7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H19FN6O6 — CID 59461076

IUPAC7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1(F)Oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)[nH]c5c4)nc4ccnn34)cc2O1
InChIInChI=1S/C25H19FN6O6/c1-25(26)37-19-5-3-14(9-20(19)38-25)12-28-23(34)17-10-16(30-21-6-7-29-32(17)21)22(33)27-11-13-2-4-18-15(8-13)31-24(35)36-18/h2-10H,11-12H2,1H3,(H,27,33)(H,28,34)(H,31,35)
InChIKeyPYAVMTSTVLHEFT-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.44
Rot. Bonds6

About 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461076) has the molecular formula C25H19FN6O6 and a molecular weight of 518.46 g/mol. Its IUPAC name is 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461076
Molecular FormulaC25H19FN6O6
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Name7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1(F)Oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)[nH]c5c4)nc4ccnn34)cc2O1
InChIInChI=1S/C25H19FN6O6/c1-25(26)37-19-5-3-14(9-20(19)38-25)12-28-23(34)17-10-16(30-21-6-7-29-32(17)21)22(33)27-11-13-2-4-18-15(8-13)31-24(35)36-18/h2-10H,11-12H2,1H3,(H,27,33)(H,28,34)(H,31,35)
InChIKeyPYAVMTSTVLHEFT-UHFFFAOYSA-N
XLogP2.44
TPSA152.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461076) is 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC1(F)Oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)[nH]c5c4)nc4ccnn34)cc2O1.
What is the InChIKey of 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is PYAVMTSTVLHEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O6/c1-25(26)37-19-5-3-14(9-20(19)38-25)12-28-23(34)17-10-16(30-21-6-7-29-32(17)21)22(33)27-11-13-2-4-18-15(8-13)31-24(35)36-18/h2-10H,11-12H2,1H3,(H,27,33)(H,28,34)(H,31,35).
What are the key properties of 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 518.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).