(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

C16H14F6N8 — CID 56959269

IUPAC(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
SMILESCc1nnc2n1-c1cnc(-n3ccnc3)nc1N(CCC(F)(F)F)[C@H]2CC(F)(F)F
InChIInChI=1S/C16H14F6N8/c1-9-26-27-13-10(6-16(20,21)22)29(4-2-15(17,18)19)12-11(30(9)13)7-24-14(25-12)28-5-3-23-8-28/h3,5,7-8,10H,2,4,6H2,1H3/t10-/m0/s1
InChIKeyHMEABTAXPYAFCH-JTQLQIEISA-N
MW432.33 g/mol
LogP3.32
Rot. Bonds4

About (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

(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 (PubChem CID 56959269) has the molecular formula C16H14F6N8 and a molecular weight of 432.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56959269
Molecular FormulaC16H14F6N8
Molecular Weight432.33 g/mol
Exact Mass432.12
IUPAC Name(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
SMILESCc1nnc2n1-c1cnc(-n3ccnc3)nc1N(CCC(F)(F)F)[C@H]2CC(F)(F)F
InChIInChI=1S/C16H14F6N8/c1-9-26-27-13-10(6-16(20,21)22)29(4-2-15(17,18)19)12-11(30(9)13)7-24-14(25-12)28-5-3-23-8-28/h3,5,7-8,10H,2,4,6H2,1H3/t10-/m0/s1
InChIKeyHMEABTAXPYAFCH-JTQLQIEISA-N
XLogP3.32
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979602
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
7-(8-methylimidazo[1,5-a]pyrazin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 67364819
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc2n1-c1cnc(-n3ccnc3)nc1N(CCC(F)(F)F)[C@H]2CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HMEABTAXPYAFCH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14F6N8/c1-9-26-27-13-10(6-16(20,21)22)29(4-2-15(17,18)19)12-11(30(9)13)7-24-14(25-12)28-5-3-23-8-28/h3,5,7-8,10H,2,4,6H2,1H3/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56959269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).