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

C27H23FN6O5 — CID 59462156

IUPAC3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
InChIInChI=1S/C27H23FN6O5/c1-2-22(35)17-6-3-15(4-7-17)11-30-27(38)21-10-20(33-25-18(28)13-31-34(21)25)26(37)29-12-16-5-8-23-19(9-16)32-24(36)14-39-23/h3-10,13H,2,11-12,14H2,1H3,(H,29,37)(H,30,38)(H,32,36)
InChIKeyHFXFECNIHXDMGM-UHFFFAOYSA-N
MW530.52 g/mol
LogP2.65
Rot. Bonds8

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

3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462156) has the molecular formula C27H23FN6O5 and a molecular weight of 530.52 g/mol. Its IUPAC name is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462156
Molecular FormulaC27H23FN6O5
Molecular Weight530.52 g/mol
Exact Mass530.17
IUPAC Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
InChIInChI=1S/C27H23FN6O5/c1-2-22(35)17-6-3-15(4-7-17)11-30-27(38)21-10-20(33-25-18(28)13-31-34(21)25)26(37)29-12-16-5-8-23-19(9-16)32-24(36)14-39-23/h3-10,13H,2,11-12,14H2,1H3,(H,29,37)(H,30,38)(H,32,36)
InChIKeyHFXFECNIHXDMGM-UHFFFAOYSA-N
XLogP2.65
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462156) is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.
What is the InChIKey of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is HFXFECNIHXDMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O5/c1-2-22(35)17-6-3-15(4-7-17)11-30-27(38)21-10-20(33-25-18(28)13-31-34(21)25)26(37)29-12-16-5-8-23-19(9-16)32-24(36)14-39-23/h3-10,13H,2,11-12,14H2,1H3,(H,29,37)(H,30,38)(H,32,36).
What are the key properties of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 530.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[(4-propanoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).