N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide

C₂₄H₁₆F₂N₆O — CID 171521002

About N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide

N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide (PubChem CID 171521002) has the molecular formula C₂₄H₁₆F₂N₆O and a molecular weight of 442.43 g/mol. Its IUPAC name is N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide
• PubChem CID: 171521002
• Molecular Formula: C₂₄H₁₆F₂N₆O
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.14
• IUPAC Name: N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C#Cc2cc(-c3cnn(CC(F)F)c3)cn3ncc(C#N)c23)cc1
• InChI: InChI=1S/C24H16F2N6O/c1-2-23(33)30-21-7-4-16(5-8-21)3-6-17-9-18(14-32-24(17)19(10-27)11-29-32)20-12-28-31(13-20)15-22(25)26/h2,4-5,7-9,11-14,22H,1,15H2,(H,30,33)
• InChIKey: AXIYODYXZAJHJW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 88.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide (CID 171521002) is N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C#Cc2cc(-c3cnn(CC(F)F)c3)cn3ncc(C#N)c23)cc1.

What is the InChIKey of N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide?

The InChIKey is AXIYODYXZAJHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N6O/c1-2-23(33)30-21-7-4-16(5-8-21)3-6-17-9-18(14-32-24(17)19(10-27)11-29-32)20-12-28-31(13-20)15-22(25)26/h2,4-5,7-9,11-14,22H,1,15H2,(H,30,33).

What are the key properties of N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide?

N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide has a molecular weight of 442.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide is sourced from PubChem (CID 171521002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171521002 — identifiers, structure, computed properties (public domain)

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