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

C17H18F2N8 — CID 67498922

IUPAC(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C17H18F2N8/c1-3-12-15-24-23-10(2)26(15)13-8-21-16(25-5-4-20-9-25)22-14(13)27(12)11-6-17(18,19)7-11/h4-5,8-9,11-12H,3,6-7H2,1-2H3/t12-/m1/s1
InChIKeyFUNCATVNYRTUMM-GFCCVEGCSA-N
MW372.38 g/mol
LogP2.62
Rot. Bonds3

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

(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 67498922) has the molecular formula C17H18F2N8 and a molecular weight of 372.38 g/mol. Its IUPAC name is (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID67498922
Molecular FormulaC17H18F2N8
Molecular Weight372.38 g/mol
Exact Mass372.16
IUPAC Name(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C17H18F2N8/c1-3-12-15-24-23-10(2)26(15)13-8-21-16(25-5-4-20-9-25)22-14(13)27(12)11-6-17(18,19)7-11/h4-5,8-9,11-12H,3,6-7H2,1-2H3/t12-/m1/s1
InChIKeyFUNCATVNYRTUMM-GFCCVEGCSA-N
XLogP2.62
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 67498922) is (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3)nc2N1C1CC(F)(F)C1.
What is the InChIKey of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is FUNCATVNYRTUMM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18F2N8/c1-3-12-15-24-23-10(2)26(15)13-8-21-16(25-5-4-20-9-25)22-14(13)27(12)11-6-17(18,19)7-11/h4-5,8-9,11-12H,3,6-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 372.38 g/mol, XLogP of 2.62, 3 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-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 67498922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).