7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H23FN6O4 — CID 59462885

IUPAC7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1C
InChIInChI=1S/C26H23FN6O4/c1-14-3-4-16(7-15(14)2)10-29-26(36)21-9-20(32-24-18(27)12-30-33(21)24)25(35)28-11-17-5-6-22-19(8-17)31-23(34)13-37-22/h3-9,12H,10-11,13H2,1-2H3,(H,28,35)(H,29,36)(H,31,34)
InChIKeyCCXOMFQHNFSJIJ-UHFFFAOYSA-N
MW502.51 g/mol
LogP2.68
Rot. Bonds6

About 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462885) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462885
Molecular FormulaC26H23FN6O4
Molecular Weight502.51 g/mol
Exact Mass502.18
IUPAC Name7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1C
InChIInChI=1S/C26H23FN6O4/c1-14-3-4-16(7-15(14)2)10-29-26(36)21-9-20(32-24-18(27)12-30-33(21)24)25(35)28-11-17-5-6-22-19(8-17)31-23(34)13-37-22/h3-9,12H,10-11,13H2,1-2H3,(H,28,35)(H,29,36)(H,31,34)
InChIKeyCCXOMFQHNFSJIJ-UHFFFAOYSA-N
XLogP2.68
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462885) is 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1C.
What is the InChIKey of 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is CCXOMFQHNFSJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-14-3-4-16(7-15(14)2)10-29-26(36)21-9-20(32-24-18(27)12-30-33(21)24)25(35)28-11-17-5-6-22-19(8-17)31-23(34)13-37-22/h3-9,12H,10-11,13H2,1-2H3,(H,28,35)(H,29,36)(H,31,34).
What are the key properties of 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 502.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3,4-dimethylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).