1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H26F2N6O4 — CID 175458863

About 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175458863) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175458863
• Molecular Formula: C26H26F2N6O4
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.20
• IUPAC Name: 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OCC)nc(OCC)c3F)c3c(N)ncc(C(C)=O)c32)C1
• InChI: InChI=1S/C26H26F2N6O4/c1-5-19(36)33-11-10-15(13-33)34-23-17(14(4)35)12-30-24(29)20(23)18(32-34)9-8-16-21(27)25(37-6-2)31-26(22(16)28)38-7-3/h5,12,15H,1,6-7,10-11,13H2,2-4H3,(H2,29,30)
• InChIKey: HCNOSYFWUOZWLH-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 125.46 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	524.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175458863) is 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OCC)nc(OCC)c3F)c3c(N)ncc(C(C)=O)c32)C1.

What is the InChIKey of 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is HCNOSYFWUOZWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-5-19(36)33-11-10-15(13-33)34-23-17(14(4)35)12-30-24(29)20(23)18(32-34)9-8-16-21(27)25(37-6-2)31-26(22(16)28)38-7-3/h5,12,15H,1,6-7,10-11,13H2,2-4H3,(H2,29,30).

What are the key properties of 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 524.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175458863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).