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

C16H16F2N8 — CID 66979602

IUPAC(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C16H16F2N8/c1-2-11-14-23-21-9-25(14)12-7-20-15(24-4-3-19-8-24)22-13(12)26(11)10-5-16(17,18)6-10/h3-4,7-11H,2,5-6H2,1H3/t11-/m1/s1
InChIKeyZZLKSRUNTURYDV-LLVKDONJSA-N
MW358.36 g/mol
LogP2.31
Rot. Bonds3

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

(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979602) has the molecular formula C16H16F2N8 and a molecular weight of 358.36 g/mol. Its IUPAC name is (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979602
Molecular FormulaC16H16F2N8
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C16H16F2N8/c1-2-11-14-23-21-9-25(14)12-7-20-15(24-4-3-19-8-24)22-13(12)26(11)10-5-16(17,18)6-10/h3-4,7-11H,2,5-6H2,1H3/t11-/m1/s1
InChIKeyZZLKSRUNTURYDV-LLVKDONJSA-N
XLogP2.31
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-Butyl-4-[7-(2-methyl-1H-imidazol-1-YL)pyrazolo[1,5-A]pyrimidin-5-YL]piperazine
CID 53183289
(4S)-7-imidazol-1-yl-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959269
5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979605
14-Imidazol-1-yl-7-(2,2,2-trifluoroethyl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 66979835
(4R)-5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979953
5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979954
14-Imidazol-1-yl-3-methyl-7-(2,2,2-trifluoroethyl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 67498360
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498922
5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498923
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499620
5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499624
(Z)-N'-[(4R)-4-(2-fluoroethyl)-1-methyl-5-propyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-N-methylethene-1,2-diamine
CID 68094904

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979602) is (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-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-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2cnc(-n3ccnc3)nc2N1C1CC(F)(F)C1.
What is the InChIKey of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is ZZLKSRUNTURYDV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16F2N8/c1-2-11-14-23-21-9-25(14)12-7-20-15(24-4-3-19-8-24)22-13(12)26(11)10-5-16(17,18)6-10/h3-4,7-11H,2,5-6H2,1H3/t11-/m1/s1.
What are the key properties of (4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 358.36 g/mol, XLogP of 2.31, 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-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).