3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate

C29H28F3N7O4 — CID 134496097

About 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate

3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate (PubChem CID 134496097) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate
• PubChem CID: 134496097
• Molecular Formula: C29H28F3N7O4
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.22
• IUPAC Name: 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate
• SMILES: COc1ccc(CN2CCN(c3ccc(-c4cc(OCCCOC(=O)C(F)(F)F)cn5ncc(C#N)c45)cn3)CC2)nc1
• InChI: InChI=1S/C29H28F3N7O4/c1-41-23-5-4-22(34-17-23)18-37-7-9-38(10-8-37)26-6-3-20(15-35-26)25-13-24(19-39-27(25)21(14-33)16-36-39)42-11-2-12-43-28(40)29(30,31)32/h3-6,13,15-17,19H,2,7-12,18H2,1H3
• InChIKey: RGHZSLRKTFNFEB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 118.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate?

The IUPAC name of 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate (CID 134496097) is 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate?

The canonical SMILES for 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate is COc1ccc(CN2CCN(c3ccc(-c4cc(OCCCOC(=O)C(F)(F)F)cn5ncc(C#N)c45)cn3)CC2)nc1.

What is the InChIKey of 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate?

The InChIKey is RGHZSLRKTFNFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-41-23-5-4-22(34-17-23)18-37-7-9-38(10-8-37)26-6-3-20(15-35-26)25-13-24(19-39-27(25)21(14-33)16-36-39)42-11-2-12-43-28(40)29(30,31)32/h3-6,13,15-17,19H,2,7-12,18H2,1H3.

What are the key properties of 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate?

3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate has a molecular weight of 595.58 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-4-[6-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxypropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 134496097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).