7-N-[(2,2-difluoro-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

C25H18F2N6O6 — CID 71172853

IUPAC7-N-[(2,2-difluoro-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(F)(F)O5)n4nccc4n3)cc21
InChIInChI=1S/C25H18F2N6O6/c1-32-16-8-13(2-4-18(16)37-24(32)36)11-28-22(34)15-10-17(33-21(31-15)6-7-30-33)23(35)29-12-14-3-5-19-20(9-14)39-25(26,27)38-19/h2-10H,11-12H2,1H3,(H,28,34)(H,29,35)
InChIKeyIZMBYFXAMUHEFT-UHFFFAOYSA-N
MW536.45 g/mol
LogP2.36
Rot. Bonds6

About 7-N-[(2,2-difluoro-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

7-N-[(2,2-difluoro-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 71172853) has the molecular formula C25H18F2N6O6 and a molecular weight of 536.45 g/mol. Its IUPAC name is 7-N-[(2,2-difluoro-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 Name7-N-[(2,2-difluoro-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 CID71172853
Molecular FormulaC25H18F2N6O6
Molecular Weight536.45 g/mol
Exact Mass536.13
IUPAC Name7-N-[(2,2-difluoro-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(F)(F)O5)n4nccc4n3)cc21
InChIInChI=1S/C25H18F2N6O6/c1-32-16-8-13(2-4-18(16)37-24(32)36)11-28-22(34)15-10-17(33-21(31-15)6-7-30-33)23(35)29-12-14-3-5-19-20(9-14)39-25(26,27)38-19/h2-10H,11-12H2,1H3,(H,28,34)(H,29,35)
InChIKeyIZMBYFXAMUHEFT-UHFFFAOYSA-N
XLogP2.36
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-N-[(2,2-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(2,2-difluoro-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 7-N-[(2,2-difluoro-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 71172853) is 7-N-[(2,2-difluoro-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 7-N-[(2,2-difluoro-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 7-N-[(2,2-difluoro-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(F)(F)O5)n4nccc4n3)cc21.
What is the InChIKey of 7-N-[(2,2-difluoro-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 IZMBYFXAMUHEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O6/c1-32-16-8-13(2-4-18(16)37-24(32)36)11-28-22(34)15-10-17(33-21(31-15)6-7-30-33)23(35)29-12-14-3-5-19-20(9-14)39-25(26,27)38-19/h2-10H,11-12H2,1H3,(H,28,34)(H,29,35).
What are the key properties of 7-N-[(2,2-difluoro-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?
7-N-[(2,2-difluoro-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 536.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2,2-difluoro-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 71172853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).