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

C23H22F2N8 — CID 56958988

IUPAC(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccc(F)c(F)c3)nc2N1C1CCC1
InChIInChI=1S/C23H22F2N8/c1-3-18-22-30-29-13(2)32(22)19-12-27-23(28-21(19)33(18)15-5-4-6-15)31-10-9-26-20(31)14-7-8-16(24)17(25)11-14/h7-12,15,18H,3-6H2,1-2H3/t18-/m1/s1
InChIKeyPOKQCTGFHNRKKN-GOSISDBHSA-N
MW448.48 g/mol
LogP4.32
Rot. Bonds4

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

(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 56958988) has the molecular formula C23H22F2N8 and a molecular weight of 448.48 g/mol. Its IUPAC name is (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID56958988
Molecular FormulaC23H22F2N8
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccc(F)c(F)c3)nc2N1C1CCC1
InChIInChI=1S/C23H22F2N8/c1-3-18-22-30-29-13(2)32(22)19-12-27-23(28-21(19)33(18)15-5-4-6-15)31-10-9-26-20(31)14-7-8-16(24)17(25)11-14/h7-12,15,18H,3-6H2,1-2H3/t18-/m1/s1
InChIKeyPOKQCTGFHNRKKN-GOSISDBHSA-N
XLogP4.32
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 56958988) is (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccc(F)c(F)c3)nc2N1C1CCC1.
What is the InChIKey of (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is POKQCTGFHNRKKN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22F2N8/c1-3-18-22-30-29-13(2)32(22)19-12-27-23(28-21(19)33(18)15-5-4-6-15)31-10-9-26-20(31)14-7-8-16(24)17(25)11-14/h7-12,15,18H,3-6H2,1-2H3/t18-/m1/s1.
What are the key properties of (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 448.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 56958988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).