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

C22H16F4N6O — CID 155564993

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

3,3-difluoro-N-[4-fluoro-3-[6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 155564993) 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-(4-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-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 155564993
• Molecular Formula: C22H16F4N6O
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.13
• IUPAC Name: 3,3-difluoro-N-[4-fluoro-3-[6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(F)cc4)cn3n2)c1)N1CCC(F)(F)C1
• InChI: InChI=1S/C22H16F4N6O/c23-15-3-1-13(2-4-15)14-10-27-20-29-19(30-32(20)11-14)17-9-16(5-6-18(17)24)28-21(33)31-8-7-22(25,26)12-31/h1-6,9-11H,7-8,12H2,(H,28,33)
• InChIKey: HWGWDPGUMGLNIX-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-(4-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-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 155564993) is 3,3-difluoro-N-[4-fluoro-3-[6-(4-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-(4-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-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(F)cc4)cn3n2)c1)N1CCC(F)(F)C1.

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

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

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

3,3-difluoro-N-[4-fluoro-3-[6-(4-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-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155564993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).