5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C23H17FN6O6S — CID 59461466

IUPAC5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C23H17FN6O6S/c24-13-9-27-30-16(22(33)26-8-12-2-4-18(37-12)23(34)35)6-15(29-20(13)30)21(32)25-7-11-1-3-17-14(5-11)28-19(31)10-36-17/h1-6,9H,7-8,10H2,(H,25,32)(H,26,33)(H,28,31)(H,34,35)
InChIKeyFISKEKVXGDYAMS-UHFFFAOYSA-N
MW524.49 g/mol
LogP1.82
Rot. Bonds7

About 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 59461466) has the molecular formula C23H17FN6O6S and a molecular weight of 524.49 g/mol. Its IUPAC name is 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID59461466
Molecular FormulaC23H17FN6O6S
Molecular Weight524.49 g/mol
Exact Mass524.09
IUPAC Name5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C23H17FN6O6S/c24-13-9-27-30-16(22(33)26-8-12-2-4-18(37-12)23(34)35)6-15(29-20(13)30)21(32)25-7-11-1-3-17-14(5-11)28-19(31)10-36-17/h1-6,9H,7-8,10H2,(H,25,32)(H,26,33)(H,28,31)(H,34,35)
InChIKeyFISKEKVXGDYAMS-UHFFFAOYSA-N
XLogP1.82
TPSA164.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 51.82
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-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 59461466) is 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-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-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FISKEKVXGDYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O6S/c24-13-9-27-30-16(22(33)26-8-12-2-4-18(37-12)23(34)35)6-15(29-20(13)30)21(32)25-7-11-1-3-17-14(5-11)28-19(31)10-36-17/h1-6,9H,7-8,10H2,(H,25,32)(H,26,33)(H,28,31)(H,34,35).
What are the key properties of 5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 524.49 g/mol, XLogP of 1.82, 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-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59461466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).