5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide

C28H23FN6O2S — CID 168885592

About 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide

5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide (PubChem CID 168885592) has the molecular formula C28H23FN6O2S and a molecular weight of 526.60 g/mol. Its IUPAC name is 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 168885592
• Molecular Formula: C28H23FN6O2S
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.16
• IUPAC Name: 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide
• SMILES: C#Cc1ccc(C(=O)NC2CC(n3c(-c4ccccc4F)nc4cnc(-c5ncco5)cc43)CN(C)C2)s1
• InChI: InChI=1S/C28H23FN6O2S/c1-3-19-8-9-25(38-19)27(36)32-17-12-18(16-34(2)15-17)35-24-13-22(28-30-10-11-37-28)31-14-23(24)33-26(35)20-6-4-5-7-21(20)29/h1,4-11,13-14,17-18H,12,15-16H2,2H3,(H,32,36)
• InChIKey: BMPIMYDJXNWDDV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide (CID 168885592) is 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide is C#Cc1ccc(C(=O)NC2CC(n3c(-c4ccccc4F)nc4cnc(-c5ncco5)cc43)CN(C)C2)s1.

What is the InChIKey of 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide?

The InChIKey is BMPIMYDJXNWDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2S/c1-3-19-8-9-25(38-19)27(36)32-17-12-18(16-34(2)15-17)35-24-13-22(28-30-10-11-37-28)31-14-23(24)33-26(35)20-6-4-5-7-21(20)29/h1,4-11,13-14,17-18H,12,15-16H2,2H3,(H,32,36).

What are the key properties of 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide?

5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-N-[5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 168885592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).