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

C20H17FN6O6 — CID 59462568

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

(2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid (PubChem CID 59462568) has the molecular formula C20H17FN6O6 and a molecular weight of 456.39 g/mol. Its IUPAC name is (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid
• PubChem CID: 59462568
• Molecular Formula: C20H17FN6O6
• Molecular Weight: 456.39 g/mol
• Exact Mass: 456.12
• IUPAC Name: (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid
• SMILES: C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)O
• InChI: InChI=1S/C20H17FN6O6/c1-9(20(31)32)24-19(30)14-5-13(26-17-11(21)7-23-27(14)17)18(29)22-6-10-2-3-15-12(4-10)25-16(28)8-33-15/h2-5,7,9H,6,8H2,1H3,(H,22,29)(H,24,30)(H,25,28)(H,31,32)/t9-/m1/s1
• InChIKey: SXCDOENJWMSYST-SECBINFHSA-N
• XLogP: 0.33
• TPSA: 164.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.39
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid (CID 59462568) is (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid is C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)O.

What is the InChIKey of (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid?

The InChIKey is SXCDOENJWMSYST-SECBINFHSA-N. The full InChI is InChI=1S/C20H17FN6O6/c1-9(20(31)32)24-19(30)14-5-13(26-17-11(21)7-23-27(14)17)18(29)22-6-10-2-3-15-12(4-10)25-16(28)8-33-15/h2-5,7,9H,6,8H2,1H3,(H,22,29)(H,24,30)(H,25,28)(H,31,32)/t9-/m1/s1.

What are the key properties of (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid?

(2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid has a molecular weight of 456.39 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59462568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).