3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

C₂₂H₁₆F₄N₆O — CID 155539523

About 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide

3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 155539523) has the molecular formula C₂₂H₁₆F₄N₆O and a molecular weight of 456.40 g/mol. Its IUPAC name is 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 155539523
• Molecular Formula: C₂₂H₁₆F₄N₆O
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.13
• IUPAC Name: 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1
• InChI: InChI=1S/C22H16F4N6O/c23-15-3-1-2-13(8-15)14-10-27-20-29-19(30-32(20)11-14)17-9-16(4-5-18(17)24)28-21(33)31-7-6-22(25,26)12-31/h1-5,8-11H,6-7,12H2,(H,28,33)
• InChIKey: XPWLENKFFGFPMA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 155539523) is 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1.

What is the InChIKey of 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is XPWLENKFFGFPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O/c23-15-3-1-2-13(8-15)14-10-27-20-29-19(30-32(20)11-14)17-9-16(4-5-18(17)24)28-21(33)31-7-6-22(25,26)12-31/h1-5,8-11H,6-7,12H2,(H,28,33).

What are the key properties of 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?

3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 456.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155539523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155539523 — identifiers, structure, computed properties (public domain)

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