4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid

C25H23N7O7 — CID 138727856

About 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid

4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (PubChem CID 138727856) has the molecular formula C25H23N7O7 and a molecular weight of 533.50 g/mol. Its IUPAC name is 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
• PubChem CID: 138727856
• Molecular Formula: C25H23N7O7
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)Nc1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(N)=O)co2)ccn1
• InChI: InChI=1S/C25H23N7O7/c1-25(2,3)39-24(37)30-18-10-14(8-9-27-18)22-29-17(12-38-22)21(34)28-16-11-32(31-19(16)20(26)33)15-6-4-13(5-7-15)23(35)36/h4-12H,1-3H3,(H2,26,33)(H,28,34)(H,35,36)(H,27,30,37)
• InChIKey: RWPUIYOHGWCSJC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 204.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The IUPAC name of 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid (CID 138727856) is 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid is CC(C)(C)OC(=O)Nc1cc(-c2nc(C(=O)Nc3cn(-c4ccc(C(=O)O)cc4)nc3C(N)=O)co2)ccn1.

What is the InChIKey of 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?

The InChIKey is RWPUIYOHGWCSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O7/c1-25(2,3)39-24(37)30-18-10-14(8-9-27-18)22-29-17(12-38-22)21(34)28-16-11-32(31-19(16)20(26)33)15-6-4-13(5-7-15)23(35)36/h4-12H,1-3H3,(H2,26,33)(H,28,34)(H,35,36)(H,27,30,37).

What are the key properties of 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid?

4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid has a molecular weight of 533.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carbamoyl-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138727856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).