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

C20H13F4N7O5 — CID 25055584

IUPAC3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(-c4nn(CC(F)(F)F)c(=O)o4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C20H13F4N7O5/c21-10-6-26-31-13(18-29-30(19(34)36-18)8-20(22,23)24)4-12(28-16(10)31)17(33)25-5-9-1-2-14-11(3-9)27-15(32)7-35-14/h1-4,6H,5,7-8H2,(H,25,33)(H,27,32)
InChIKeyYKGFMVHGWGVBTR-UHFFFAOYSA-N
MW507.36 g/mol
LogP1.51
Rot. Bonds5

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

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 25055584) has the molecular formula C20H13F4N7O5 and a molecular weight of 507.36 g/mol. Its IUPAC name is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID25055584
Molecular FormulaC20H13F4N7O5
Molecular Weight507.36 g/mol
Exact Mass507.09
IUPAC Name3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(-c4nn(CC(F)(F)F)c(=O)o4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C20H13F4N7O5/c21-10-6-26-31-13(18-29-30(19(34)36-18)8-20(22,23)24)4-12(28-16(10)31)17(33)25-5-9-1-2-14-11(3-9)27-15(32)7-35-14/h1-4,6H,5,7-8H2,(H,25,33)(H,27,32)
InChIKeyYKGFMVHGWGVBTR-UHFFFAOYSA-N
XLogP1.51
TPSA145.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 25055584) is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C1COc2ccc(CNC(=O)c3cc(-c4nn(CC(F)(F)F)c(=O)o4)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is YKGFMVHGWGVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N7O5/c21-10-6-26-31-13(18-29-30(19(34)36-18)8-20(22,23)24)4-12(28-16(10)31)17(33)25-5-9-1-2-14-11(3-9)27-15(32)7-35-14/h1-4,6H,5,7-8H2,(H,25,33)(H,27,32).
What are the key properties of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 507.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 25055584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).