2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid

C27H25F3N6O7 — CID 138695076

About 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid

2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid (PubChem CID 138695076) has the molecular formula C27H25F3N6O7 and a molecular weight of 602.53 g/mol. Its IUPAC name is 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid
• PubChem CID: 138695076
• Molecular Formula: C27H25F3N6O7
• Molecular Weight: 602.53 g/mol
• Exact Mass: 602.17
• IUPAC Name: 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)NC3(C(=O)O)C=NN(c4ccc(C=O)cc4)C3)co2)ccn1
• InChI: InChI=1S/C27H25F3N6O7/c1-25(2,3)43-24(41)35(15-27(28,29)30)20-10-17(8-9-31-20)22-33-19(12-42-22)21(38)34-26(23(39)40)13-32-36(14-26)18-6-4-16(11-37)5-7-18/h4-13H,14-15H2,1-3H3,(H,34,38)(H,39,40)
• InChIKey: OMLSLKKNEWBGHY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 167.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid?

The IUPAC name of 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid (CID 138695076) is 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid.

What is the SMILES notation for 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid?

The canonical SMILES for 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)NC3(C(=O)O)C=NN(c4ccc(C=O)cc4)C3)co2)ccn1.

What is the InChIKey of 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid?

The InChIKey is OMLSLKKNEWBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O7/c1-25(2,3)43-24(41)35(15-27(28,29)30)20-10-17(8-9-31-20)22-33-19(12-42-22)21(38)34-26(23(39)40)13-32-36(14-26)18-6-4-16(11-37)5-7-18/h4-13H,14-15H2,1-3H3,(H,34,38)(H,39,40).

What are the key properties of 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid?

2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid has a molecular weight of 602.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-formylphenyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 138695076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).