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

C25H18ClFN6O6 — CID 70309756

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

2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 70309756) 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-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 70309756
• Molecular Formula: C25H18ClFN6O6
• Molecular Weight: 552.91 g/mol
• Exact Mass: 552.10
• IUPAC Name: 2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
• SMILES: Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)c(Cl)c4)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C25H18ClFN6O6/c1-32-18-7-13(3-5-20(18)39-25(32)38)10-28-22(34)17-8-19(33-21(31-17)16(27)11-30-33)23(35)29-9-12-2-4-14(24(36)37)15(26)6-12/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35)(H,36,37)
• InChIKey: PWJXKZYKBFPGRN-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 160.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 70309756) is 2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-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-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)c(Cl)c4)n4ncc(F)c4n3)cc21.

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

The InChIKey is PWJXKZYKBFPGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O6/c1-32-18-7-13(3-5-20(18)39-25(32)38)10-28-22(34)17-8-19(33-21(31-17)16(27)11-30-33)23(35)29-9-12-2-4-14(24(36)37)15(26)6-12/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35)(H,36,37).

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

2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 552.91 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 70309756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).