2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C28H26ClFN6O6 — CID 53371894

About 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 53371894) has the molecular formula C28H26ClFN6O6 and a molecular weight of 597.00 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 53371894
• Molecular Formula: C28H26ClFN6O6
• Molecular Weight: 597.00 g/mol
• Exact Mass: 596.16
• IUPAC Name: 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccnc(Cl)c4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C28H26ClFN6O6/c1-28(2,3)41-27(40)33-17-7-5-16(6-8-17)24-35-23(36-42-24)19-9-4-15(12-20(19)30)13-21(25(37)38)34-26(39)32-18-10-11-31-22(29)14-18/h4-12,14,21H,13H2,1-3H3,(H,33,40)(H,37,38)(H2,31,32,34,39)
• InChIKey: IGTQBOBCRFZSGM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 168.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 53371894) is 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4ccnc(Cl)c4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is IGTQBOBCRFZSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O6/c1-28(2,3)41-27(40)33-17-7-5-16(6-8-17)24-35-23(36-42-24)19-9-4-15(12-20(19)30)13-21(25(37)38)34-26(39)32-18-10-11-31-22(29)14-18/h4-12,14,21H,13H2,1-3H3,(H,33,40)(H,37,38)(H2,31,32,34,39).

What are the key properties of 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 597.00 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-4-pyridinyl)carbamoylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 53371894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).