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

C27H23FN6O5 — CID 59462550

IUPAC7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1C
InChIInChI=1S/C27H23FN6O5/c1-14-7-16(3-5-18(14)15(2)35)10-30-27(38)22-9-21(33-25-19(28)12-31-34(22)25)26(37)29-11-17-4-6-23-20(8-17)32-24(36)13-39-23/h3-9,12H,10-11,13H2,1-2H3,(H,29,37)(H,30,38)(H,32,36)
InChIKeyAZIDWKJJQLQLBI-UHFFFAOYSA-N
MW530.52 g/mol
LogP2.57
Rot. Bonds7

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

7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462550) has the molecular formula C27H23FN6O5 and a molecular weight of 530.52 g/mol. Its IUPAC name is 7-N-[(4-acetyl-3-methylphenyl)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-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462550
Molecular FormulaC27H23FN6O5
Molecular Weight530.52 g/mol
Exact Mass530.17
IUPAC Name7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1C
InChIInChI=1S/C27H23FN6O5/c1-14-7-16(3-5-18(14)15(2)35)10-30-27(38)22-9-21(33-25-19(28)12-31-34(22)25)26(37)29-11-17-4-6-23-20(8-17)32-24(36)13-39-23/h3-9,12H,10-11,13H2,1-2H3,(H,29,37)(H,30,38)(H,32,36)
InChIKeyAZIDWKJJQLQLBI-UHFFFAOYSA-N
XLogP2.57
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-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-[(4-acetyl-3-methylphenyl)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-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462550) is 7-N-[(4-acetyl-3-methylphenyl)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-[(4-acetyl-3-methylphenyl)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-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1C.
What is the InChIKey of 7-N-[(4-acetyl-3-methylphenyl)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 AZIDWKJJQLQLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O5/c1-14-7-16(3-5-18(14)15(2)35)10-30-27(38)22-9-21(33-25-19(28)12-31-34(22)25)26(37)29-11-17-4-6-23-20(8-17)32-24(36)13-39-23/h3-9,12H,10-11,13H2,1-2H3,(H,29,37)(H,30,38)(H,32,36).
What are the key properties of 7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-3-methylphenyl)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 530.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetyl-3-methylphenyl)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 59462550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).