6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H22F2N6O2 — CID 146626990

About 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146626990) has the molecular formula C28H22F2N6O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 146626990
• Molecular Formula: C28H22F2N6O2
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.18
• IUPAC Name: 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#Cc1cc(F)c(C(=O)N2CCN(c3ccc(-c4cc(OCC)cn5ncc(C#N)c45)cn3)CC2)c(F)c1
• InChI: InChI=1S/C28H22F2N6O2/c1-3-18-11-23(29)26(24(30)12-18)28(37)35-9-7-34(8-10-35)25-6-5-19(15-32-25)22-13-21(38-4-2)17-36-27(22)20(14-31)16-33-36/h1,5-6,11-13,15-17H,4,7-10H2,2H3
• InChIKey: UNGRIRAICYZBFF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 86.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146626990) is 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is C#Cc1cc(F)c(C(=O)N2CCN(c3ccc(-c4cc(OCC)cn5ncc(C#N)c45)cn3)CC2)c(F)c1.

What is the InChIKey of 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is UNGRIRAICYZBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O2/c1-3-18-11-23(29)26(24(30)12-18)28(37)35-9-7-34(8-10-35)25-6-5-19(15-32-25)22-13-21(38-4-2)17-36-27(22)20(14-31)16-33-36/h1,5-6,11-13,15-17H,4,7-10H2,2H3.

What are the key properties of 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 512.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-4-[6-[4-(4-ethynyl-2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146626990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).