5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C22H15FN6O6S — CID 71172879

IUPAC5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1
InChIInChI=1S/C22H15FN6O6S/c23-12-9-26-29-15(20(31)25-8-11-2-4-17(36-11)21(32)33)6-14(27-18(12)29)19(30)24-7-10-1-3-16-13(5-10)28-22(34)35-16/h1-6,9H,7-8H2,(H,24,30)(H,25,31)(H,28,34)(H,32,33)
InChIKeyULKKFMZJSQYELV-UHFFFAOYSA-N
MW510.46 g/mol
LogP1.92
Rot. Bonds7

About 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 71172879) has the molecular formula C22H15FN6O6S and a molecular weight of 510.46 g/mol. Its IUPAC name is 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID71172879
Molecular FormulaC22H15FN6O6S
Molecular Weight510.46 g/mol
Exact Mass510.08
IUPAC Name5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1
InChIInChI=1S/C22H15FN6O6S/c23-12-9-26-29-15(20(31)25-8-11-2-4-17(36-11)21(32)33)6-14(27-18(12)29)19(30)24-7-10-1-3-16-13(5-10)28-22(34)35-16/h1-6,9H,7-8H2,(H,24,30)(H,25,31)(H,28,34)(H,32,33)
InChIKeyULKKFMZJSQYELV-UHFFFAOYSA-N
XLogP1.92
TPSA171.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 71172879) is 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1.
What is the InChIKey of 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ULKKFMZJSQYELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O6S/c23-12-9-26-29-15(20(31)25-8-11-2-4-17(36-11)21(32)33)6-14(27-18(12)29)19(30)24-7-10-1-3-16-13(5-10)28-22(34)35-16/h1-6,9H,7-8H2,(H,24,30)(H,25,31)(H,28,34)(H,32,33).
What are the key properties of 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 510.46 g/mol, XLogP of 1.92, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71172879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).