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

C25H18ClFN6O6 — CID 70309344

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

2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 70309344) has the molecular formula C25H18ClFN6O6 and a molecular weight of 552.91 g/mol. Its IUPAC name is 2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 70309344
• Molecular Formula: C25H18ClFN6O6
• Molecular Weight: 552.91 g/mol
• Exact Mass: 552.10
• IUPAC Name: 2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)c(Cl)c4)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C25H18ClFN6O6/c26-15-5-12(1-3-14(15)25(37)38)8-29-24(36)19-7-18(32-22-16(27)10-30-33(19)22)23(35)28-9-13-2-4-20-17(6-13)31-21(34)11-39-20/h1-7,10H,8-9,11H2,(H,28,35)(H,29,36)(H,31,34)(H,37,38)
• InChIKey: WSRBAWVJAKYZMU-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 164.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 70309344) is 2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)c(Cl)c4)n4ncc(F)c4n3)cc2N1.

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

The InChIKey is WSRBAWVJAKYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O6/c26-15-5-12(1-3-14(15)25(37)38)8-29-24(36)19-7-18(32-22-16(27)10-30-33(19)22)23(35)28-9-13-2-4-20-17(6-13)31-21(34)11-39-20/h1-7,10H,8-9,11H2,(H,28,35)(H,29,36)(H,31,34)(H,37,38).

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

2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 552.91 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 70309344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).