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

C26H21FN6O5 — CID 70845637

IUPAC7-N-[(4-acetylphenyl)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)cc1
InChIInChI=1S/C26H21FN6O5/c1-14(34)17-5-2-15(3-6-17)10-29-26(37)21-9-20(32-24-18(27)12-30-33(21)24)25(36)28-11-16-4-7-22-19(8-16)31-23(35)13-38-22/h2-9,12H,10-11,13H2,1H3,(H,28,36)(H,29,37)(H,31,35)
InChIKeyJGQWGTJIOOOYLR-UHFFFAOYSA-N
MW516.49 g/mol
LogP2.26
Rot. Bonds7

About 7-N-[(4-acetylphenyl)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-acetylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70845637) has the molecular formula C26H21FN6O5 and a molecular weight of 516.49 g/mol. Its IUPAC name is 7-N-[(4-acetylphenyl)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-acetylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70845637
Molecular FormulaC26H21FN6O5
Molecular Weight516.49 g/mol
Exact Mass516.16
IUPAC Name7-N-[(4-acetylphenyl)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)cc1
InChIInChI=1S/C26H21FN6O5/c1-14(34)17-5-2-15(3-6-17)10-29-26(37)21-9-20(32-24-18(27)12-30-33(21)24)25(36)28-11-16-4-7-22-19(8-16)31-23(35)13-38-22/h2-9,12H,10-11,13H2,1H3,(H,28,36)(H,29,37)(H,31,35)
InChIKeyJGQWGTJIOOOYLR-UHFFFAOYSA-N
XLogP2.26
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-[(4-acetylphenyl)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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Related Compounds

(1S)-4-methyl-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000718
7-(Difluoromethyl)-3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 2169042
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
US9555022, Example 02.41
CID 54770804
US9555022, Example 04.13
CID 68002660
US9555022, Example 04.32
CID 70650870
1-(Furan-2-carbonyl)-4-{5-methyl-3-phenylpyrazolo[1,5-A]pyrimidin-7-YL}piperazine
CID 665558
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[4-(4-morpholinylcarbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259789
7-(2-Fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550453
7-(2-Fluoro-4-methoxyphenyl)-2-[(2-methyl-4-pyridinyl)oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155555318
4-ethoxy-2-(4-fluorophenyl)-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)quinoline-7-carboxamide
CID 122431385
4-ethoxy-2-(4-fluorophenyl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)quinoline-7-carboxamide
CID 134164643

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetylphenyl)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-acetylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70845637) is 7-N-[(4-acetylphenyl)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-acetylphenyl)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-acetylphenyl)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)cc1.
What is the InChIKey of 7-N-[(4-acetylphenyl)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 JGQWGTJIOOOYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O5/c1-14(34)17-5-2-15(3-6-17)10-29-26(37)21-9-20(32-24-18(27)12-30-33(21)24)25(36)28-11-16-4-7-22-19(8-16)31-23(35)13-38-22/h2-9,12H,10-11,13H2,1H3,(H,28,36)(H,29,37)(H,31,35).
What are the key properties of 7-N-[(4-acetylphenyl)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-acetylphenyl)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 516.49 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetylphenyl)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 70845637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).