3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

C17H10ClFN4O4 — CID 164866352

IUPAC3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C17H10ClFN4O4/c18-13-9-4-8(19)5-10(17(25)26)14(9)27-12(13)7-21-16(24)11-6-22-23-3-1-2-20-15(11)23/h1-6H,7H2,(H,21,24)(H,25,26)
InChIKeyJDLDYVAUDBEYDR-UHFFFAOYSA-N
MW388.74 g/mol
LogP2.90
Rot. Bonds4

About 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164866352) has the molecular formula C17H10ClFN4O4 and a molecular weight of 388.74 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID164866352
Molecular FormulaC17H10ClFN4O4
Molecular Weight388.74 g/mol
Exact Mass388.04
IUPAC Name3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C17H10ClFN4O4/c18-13-9-4-8(19)5-10(17(25)26)14(9)27-12(13)7-21-16(24)11-6-22-23-3-1-2-20-15(11)23/h1-6H,7H2,(H,21,24)(H,25,26)
InChIKeyJDLDYVAUDBEYDR-UHFFFAOYSA-N
XLogP2.90
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.74
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 164866352) is 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is O=C(O)c1cc(F)cc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12.
What is the InChIKey of 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is JDLDYVAUDBEYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O4/c18-13-9-4-8(19)5-10(17(25)26)14(9)27-12(13)7-21-16(24)11-6-22-23-3-1-2-20-15(11)23/h1-6H,7H2,(H,21,24)(H,25,26).
What are the key properties of 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 388.74 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).