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

C22H20F2N8 — CID 56961139

IUPAC(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)c(F)c3)nc2N1C1CCC1
InChIInChI=1S/C22H20F2N8/c1-2-17-21-29-27-12-31(21)18-11-26-22(28-20(18)32(17)14-4-3-5-14)30-9-8-25-19(30)13-6-7-15(23)16(24)10-13/h6-12,14,17H,2-5H2,1H3/t17-/m1/s1
InChIKeyJPCOOQZHFAVJLU-QGZVFWFLSA-N
MW434.45 g/mol
LogP4.01
Rot. Bonds4

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

(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 56961139) has the molecular formula C22H20F2N8 and a molecular weight of 434.45 g/mol. Its IUPAC name is (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-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-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID56961139
Molecular FormulaC22H20F2N8
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name(4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)c(F)c3)nc2N1C1CCC1
InChIInChI=1S/C22H20F2N8/c1-2-17-21-29-27-12-31(21)18-11-26-22(28-20(18)32(17)14-4-3-5-14)30-9-8-25-19(30)13-6-7-15(23)16(24)10-13/h6-12,14,17H,2-5H2,1H3/t17-/m1/s1
InChIKeyJPCOOQZHFAVJLU-QGZVFWFLSA-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

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

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Related Compounds

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N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
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5-Fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
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US10399985, Example 30
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US10399985, Example 20
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US10399985, Example 19
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US10399985, Example 17
CID 118278237

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-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-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 56961139) is (4R)-5-cyclobutyl-7-[2-(3,4-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-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-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-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-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-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is JPCOOQZHFAVJLU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F2N8/c1-2-17-21-29-27-12-31(21)18-11-26-22(28-20(18)32(17)14-4-3-5-14)30-9-8-25-19(30)13-6-7-15(23)16(24)10-13/h6-12,14,17H,2-5H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-5-cyclobutyl-7-[2-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-cyclobutyl-7-[2-(3,4-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-(3,4-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 56961139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).