N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

C24H15F3N6O5 — CID 158059102

About N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 158059102) has the molecular formula C24H15F3N6O5 and a molecular weight of 524.42 g/mol. Its IUPAC name is N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 158059102
• Molecular Formula: C24H15F3N6O5
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.11
• IUPAC Name: N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cc([N+](=O)[O-])cn(Cc2cc(F)c(F)c(F)c2)c1=O
• InChI: InChI=1S/C24H15F3N6O5/c25-17-6-12(7-18(26)21(17)27)10-32-11-13(33(36)37)8-16(24(32)35)22(34)29-9-20-30-23(38-31-20)15-3-4-19-14(15)2-1-5-28-19/h1-3,5-8,11H,4,9-10H2,(H,29,34)
• InChIKey: YRURIIOMDXBMOG-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 146.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 158059102) is N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cc([N+](=O)[O-])cn(Cc2cc(F)c(F)c(F)c2)c1=O.

What is the InChIKey of N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is YRURIIOMDXBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N6O5/c25-17-6-12(7-18(26)21(17)27)10-32-11-13(33(36)37)8-16(24(32)35)22(34)29-9-20-30-23(38-31-20)15-3-4-19-14(15)2-1-5-28-19/h1-3,5-8,11H,4,9-10H2,(H,29,34).

What are the key properties of N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 524.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitro-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 158059102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).