5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide

C26H23F4N5O3 — CID 91284352

About 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide

5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide (PubChem CID 91284352) has the molecular formula C26H23F4N5O3 and a molecular weight of 529.49 g/mol. Its IUPAC name is 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide
• PubChem CID: 91284352
• Molecular Formula: C26H23F4N5O3
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.17
• IUPAC Name: 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide
• SMILES: Nc1cncc(C(=O)/N=C/C2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)c1
• InChI: InChI=1S/C26H23F4N5O3/c27-18-3-6-22(21(10-18)26(28,29)30)35-20-4-1-16(2-5-20)11-33-24(37)25(7-8-38-15-25)14-34-23(36)17-9-19(31)13-32-12-17/h1-6,9-10,12-14,35H,7-8,11,15,31H2,(H,33,37)/b34-14+
• InChIKey: ODOPMVWQSBTSAW-HBHSWBPBSA-N
• XLogP: 4.50
• TPSA: 118.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide?

The IUPAC name of 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide (CID 91284352) is 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide.

What is the SMILES notation for 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide?

The canonical SMILES for 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide is Nc1cncc(C(=O)/N=C/C2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)c1.

What is the InChIKey of 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide?

The InChIKey is ODOPMVWQSBTSAW-HBHSWBPBSA-N. The full InChI is InChI=1S/C26H23F4N5O3/c27-18-3-6-22(21(10-18)26(28,29)30)35-20-4-1-16(2-5-20)11-33-24(37)25(7-8-38-15-25)14-34-23(36)17-9-19(31)13-32-12-17/h1-6,9-10,12-14,35H,7-8,11,15,31H2,(H,33,37)/b34-14+.

What are the key properties of 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide?

5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide has a molecular weight of 529.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]methylidene]pyridine-3-carboxamide is sourced from PubChem (CID 91284352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).