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

C22H16F4N6O — CID 155529650

IUPAC3,3-difluoro-N-[4-fluoro-3-[6-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4F)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C22H16F4N6O/c23-17-4-2-1-3-15(17)13-10-27-20-29-19(30-32(20)11-13)16-9-14(5-6-18(16)24)28-21(33)31-8-7-22(25,26)12-31/h1-6,9-11H,7-8,12H2,(H,28,33)
InChIKeyUPGXPIAWJLVHNP-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.61
Rot. Bonds3

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

3,3-difluoro-N-[4-fluoro-3-[6-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 155529650) 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-(2-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-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID155529650
Molecular FormulaC22H16F4N6O
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC Name3,3-difluoro-N-[4-fluoro-3-[6-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4F)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C22H16F4N6O/c23-17-4-2-1-3-15(17)13-10-27-20-29-19(30-32(20)11-13)16-9-14(5-6-18(16)24)28-21(33)31-8-7-22(25,26)12-31/h1-6,9-11H,7-8,12H2,(H,28,33)
InChIKeyUPGXPIAWJLVHNP-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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Related Compounds

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
3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide
CID 121257190
(3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 118162646
N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2-methyl-1,3-oxazole-5-carboxamide
CID 118162622
3,3-difluoro-N-[4-fluoro-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
CID 126571949
N-(4-bromo-3-fluorophenyl)-3,3-difluoropyrrolidine-1-carboxamide
CID 171854841
N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-methylpropane
CID 144872128
N-[4-fluoro-3-[6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 118162654
4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid
CID 168655298
N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 118162595
N-[3-[6-(2-ethyl-5-methyl-2,5-dihydro-1H-pyrrol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 123529128
N-[4-chloro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]furan-2-carboxamide
CID 118162650

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[4-fluoro-3-[6-(2-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-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 155529650) is 3,3-difluoro-N-[4-fluoro-3-[6-(2-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-(2-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-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4F)cn3n2)c1)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[4-fluoro-3-[6-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is UPGXPIAWJLVHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O/c23-17-4-2-1-3-15(17)13-10-27-20-29-19(30-32(20)11-13)16-9-14(5-6-18(16)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-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide?
3,3-difluoro-N-[4-fluoro-3-[6-(2-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-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155529650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).