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

IUPAC3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=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)
InChIKeyXPWLENKFFGFPMA-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.61
Rot. Bonds3

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 Name3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID155539523
Molecular FormulaC22H16F4N6O
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC Name3,3-difluoro-N-[4-fluoro-3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=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)
InChIKeyXPWLENKFFGFPMA-UHFFFAOYSA-N
XLogP4.61
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).