7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H19FN6O5S — CID 59462595

IUPAC7-N-[(5-acetylthiophen-2-yl)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)s1
InChIInChI=1S/C24H19FN6O5S/c1-12(32)20-5-3-14(37-20)9-27-24(35)18-7-17(30-22-15(25)10-28-31(18)22)23(34)26-8-13-2-4-19-16(6-13)29-21(33)11-36-19/h2-7,10H,8-9,11H2,1H3,(H,26,34)(H,27,35)(H,29,33)
InChIKeyZTPBSHFDASHDBS-UHFFFAOYSA-N
MW522.52 g/mol
LogP2.32
Rot. Bonds7

About 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462595) has the molecular formula C24H19FN6O5S and a molecular weight of 522.52 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-2-yl)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-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462595
Molecular FormulaC24H19FN6O5S
Molecular Weight522.52 g/mol
Exact Mass522.11
IUPAC Name7-N-[(5-acetylthiophen-2-yl)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)s1
InChIInChI=1S/C24H19FN6O5S/c1-12(32)20-5-3-14(37-20)9-27-24(35)18-7-17(30-22-15(25)10-28-31(18)22)23(34)26-8-13-2-4-19-16(6-13)29-21(33)11-36-19/h2-7,10H,8-9,11H2,1H3,(H,26,34)(H,27,35)(H,29,33)
InChIKeyZTPBSHFDASHDBS-UHFFFAOYSA-N
XLogP2.32
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-N-[(5-acetylthiophen-2-yl)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-[(5-acetylthiophen-2-yl)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-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462595) is 7-N-[(5-acetylthiophen-2-yl)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-[(5-acetylthiophen-2-yl)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-[(5-acetylthiophen-2-yl)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)s1.
What is the InChIKey of 7-N-[(5-acetylthiophen-2-yl)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 ZTPBSHFDASHDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O5S/c1-12(32)20-5-3-14(37-20)9-27-24(35)18-7-17(30-22-15(25)10-28-31(18)22)23(34)26-8-13-2-4-19-16(6-13)29-21(33)11-36-19/h2-7,10H,8-9,11H2,1H3,(H,26,34)(H,27,35)(H,29,33).
What are the key properties of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-acetylthiophen-2-yl)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 522.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(5-acetylthiophen-2-yl)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 59462595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).