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

C18H13ClN4O4 — CID 164866358

IUPAC5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid
SMILESC[C@H](NC(=O)c1cnn2cccnc12)c1cc2cc(Cl)cc(C(=O)O)c2o1
InChIInChI=1S/C18H13ClN4O4/c1-9(22-17(24)13-8-21-23-4-2-3-20-16(13)23)14-6-10-5-11(19)7-12(18(25)26)15(10)27-14/h2-9H,1H3,(H,22,24)(H,25,26)/t9-/m0/s1
InChIKeyYZKSSMUQCVHHEA-VIFPVBQESA-N
MW384.78 g/mol
LogP3.32
Rot. Bonds4

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

5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164866358) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid
PubChem CID164866358
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC Name5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid
SMILESC[C@H](NC(=O)c1cnn2cccnc12)c1cc2cc(Cl)cc(C(=O)O)c2o1
InChIInChI=1S/C18H13ClN4O4/c1-9(22-17(24)13-8-21-23-4-2-3-20-16(13)23)14-6-10-5-11(19)7-12(18(25)26)15(10)27-14/h2-9H,1H3,(H,22,24)(H,25,26)/t9-/m0/s1
InChIKeyYZKSSMUQCVHHEA-VIFPVBQESA-N
XLogP3.32
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid (CID 164866358) is 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid is C[C@H](NC(=O)c1cnn2cccnc12)c1cc2cc(Cl)cc(C(=O)O)c2o1.
What is the InChIKey of 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is YZKSSMUQCVHHEA-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13ClN4O4/c1-9(22-17(24)13-8-21-23-4-2-3-20-16(13)23)14-6-10-5-11(19)7-12(18(25)26)15(10)27-14/h2-9H,1H3,(H,22,24)(H,25,26)/t9-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid?
5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 384.78 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).