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

C26H20F2N6O6 — CID 59461693

IUPAC3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)OC(C)(F)O5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C26H20F2N6O6/c1-26(28)39-20-6-4-14(8-21(20)40-26)11-30-24(36)18-9-16(32-22-15(27)12-31-34(18)22)23(35)29-10-13-3-5-19-17(7-13)33(2)25(37)38-19/h3-9,12H,10-11H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyAARGGZLOMHGTTO-UHFFFAOYSA-N
MW550.48 g/mol
LogP2.59
Rot. Bonds6

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

3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461693) has the molecular formula C26H20F2N6O6 and a molecular weight of 550.48 g/mol. Its IUPAC name is 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461693
Molecular FormulaC26H20F2N6O6
Molecular Weight550.48 g/mol
Exact Mass550.14
IUPAC Name3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)OC(C)(F)O5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C26H20F2N6O6/c1-26(28)39-20-6-4-14(8-21(20)40-26)11-30-24(36)18-9-16(32-22-15(27)12-31-34(18)22)23(35)29-10-13-3-5-19-17(7-13)33(2)25(37)38-19/h3-9,12H,10-11H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyAARGGZLOMHGTTO-UHFFFAOYSA-N
XLogP2.59
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461693) is 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)OC(C)(F)O5)n4ncc(F)c4n3)cc21.
What is the InChIKey of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is AARGGZLOMHGTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O6/c1-26(28)39-20-6-4-14(8-21(20)40-26)11-30-24(36)18-9-16(32-22-15(27)12-31-34(18)22)23(35)29-10-13-3-5-19-17(7-13)33(2)25(37)38-19/h3-9,12H,10-11H2,1-2H3,(H,29,35)(H,30,36).
What are the key properties of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 550.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).