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

C22H17F3N6O — CID 155523520

IUPAC3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C22H17F3N6O/c23-18-7-6-16(27-21(32)30-9-8-22(24,25)13-30)10-17(18)19-28-20-26-11-15(12-31(20)29-19)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2,(H,27,32)
InChIKeyXKYVTHPAACYCPO-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.47
Rot. Bonds3

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

3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 155523520) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[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-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID155523520
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CCC(F)(F)C1
InChIInChI=1S/C22H17F3N6O/c23-18-7-6-16(27-21(32)30-9-8-22(24,25)13-30)10-17(18)19-28-20-26-11-15(12-31(20)29-19)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2,(H,27,32)
InChIKeyXKYVTHPAACYCPO-UHFFFAOYSA-N
XLogP4.47
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.47
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-phenyl-[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-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide (CID 155523520) is 3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[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-phenyl-[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-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is XKYVTHPAACYCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c23-18-7-6-16(27-21(32)30-9-8-22(24,25)13-30)10-17(18)19-28-20-26-11-15(12-31(20)29-19)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2,(H,27,32).
What are the key properties of 3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide?
3,3-difluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.47, 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-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155523520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).