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

C22H20F2N8 — CID 66979292

IUPAC(4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3F)nc2N1C1CCC1
InChIInChI=1S/C22H20F2N8/c1-2-16-21-29-27-12-31(21)17-11-26-22(28-20(17)32(16)13-5-3-6-13)30-10-9-25-19(30)14-7-4-8-15(23)18(14)24/h4,7-13,16H,2-3,5-6H2,1H3/t16-/m1/s1
InChIKeyRZGXCPQZRAZWCS-MRXNPFEDSA-N
MW434.45 g/mol
LogP4.01
Rot. Bonds4

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

(4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979292) has the molecular formula C22H20F2N8 and a molecular weight of 434.45 g/mol. Its IUPAC name is (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979292
Molecular FormulaC22H20F2N8
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name(4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3F)nc2N1C1CCC1
InChIInChI=1S/C22H20F2N8/c1-2-16-21-29-27-12-31(21)17-11-26-22(28-20(17)32(16)13-5-3-6-13)30-10-9-25-19(30)14-7-4-8-15(23)18(14)24/h4,7-13,16H,2-3,5-6H2,1H3/t16-/m1/s1
InChIKeyRZGXCPQZRAZWCS-MRXNPFEDSA-N
XLogP4.01
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979292) is (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3cccc(F)c3F)nc2N1C1CCC1.
What is the InChIKey of (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is RZGXCPQZRAZWCS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F2N8/c1-2-16-21-29-27-12-31(21)17-11-26-22(28-20(17)32(16)13-5-3-6-13)30-10-9-25-19(30)14-7-4-8-15(23)18(14)24/h4,7-13,16H,2-3,5-6H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-cyclobutyl-7-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 434.45 g/mol, XLogP of 4.01, 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-(2,3-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).