(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

C22H19F3N8 — CID 66979300

IUPAC(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C22H19F3N8/c1-2-16-20-30-28-12-32(20)17-11-27-21(29-19(17)33(16)15-9-22(24,25)10-15)31-7-6-26-18(31)13-4-3-5-14(23)8-13/h3-8,11-12,15-16H,2,9-10H2,1H3/t16-/m1/s1
InChIKeyMDVFOHGKYVPAFD-MRXNPFEDSA-N
MW452.44 g/mol
LogP4.12
Rot. Bonds4

About (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979300) has the molecular formula C22H19F3N8 and a molecular weight of 452.44 g/mol. Its IUPAC name is (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979300
Molecular FormulaC22H19F3N8
Molecular Weight452.44 g/mol
Exact Mass452.17
IUPAC Name(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C22H19F3N8/c1-2-16-20-30-28-12-32(20)17-11-27-21(29-19(17)33(16)15-9-22(24,25)10-15)31-7-6-26-18(31)13-4-3-5-14(23)8-13/h3-8,11-12,15-16H,2,9-10H2,1H3/t16-/m1/s1
InChIKeyMDVFOHGKYVPAFD-MRXNPFEDSA-N
XLogP4.12
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979303
(4R)-5-cyclopentyl-4-ethyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499387
(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine
CID 162601949
(4R)-5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499208
5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499213
(4R)-5-cyclopentyl-4-ethyl-7-(2-pyridin-4-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979410
(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979484
5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979297
(4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979292
(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56958990
5-cyclobutyl-4-ethyl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979593
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979445

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979300) is (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3)nc2N1C1CC(F)(F)C1.
What is the InChIKey of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is MDVFOHGKYVPAFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19F3N8/c1-2-16-20-30-28-12-32(20)17-11-27-21(29-19(17)33(16)15-9-22(24,25)10-15)31-7-6-26-18(31)13-4-3-5-14(23)8-13/h3-8,11-12,15-16H,2,9-10H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 452.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).