3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

C26H28FN9O4 — CID 44726942

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 44726942) has the molecular formula C26H28FN9O4 and a molecular weight of 549.57 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 44726942
• Molecular Formula: C26H28FN9O4
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.22
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C26H28FN9O4/c1-2-38-22-13-18(7-10-21(22)39-16-17-5-8-19(27)9-6-17)14-29-31-26(37)23-20(15-35-11-3-4-12-35)30-34-36(23)25-24(28)32-40-33-25/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H2,28,32)(H,31,37)/b29-14+
• InChIKey: KJVDNMDMSYNMAX-IPPBACCNSA-N
• XLogP: 2.71
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 44726942) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The InChIKey is KJVDNMDMSYNMAX-IPPBACCNSA-N. The full InChI is InChI=1S/C26H28FN9O4/c1-2-38-22-13-18(7-10-21(22)39-16-17-5-8-19(27)9-6-17)14-29-31-26(37)23-20(15-35-11-3-4-12-35)30-34-36(23)25-24(28)32-40-33-25/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H2,28,32)(H,31,37)/b29-14+.

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 549.57 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 44726942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).