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

C20H19F2N9S — CID 67499800

IUPAC2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C20H19F2N9S/c1-3-13-18-29-27-10(2)30(18)14-9-24-16(12-8-25-28-15(12)19-23-4-5-32-19)26-17(14)31(13)11-6-20(21,22)7-11/h4-5,8-9,11,13H,3,6-7H2,1-2H3,(H,25,28)/t13-/m1/s1
InChIKeyYOTQAGRLHYHMIT-CYBMUJFWSA-N
MW455.50 g/mol
LogP3.95
Rot. Bonds4

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

2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 67499800) has the molecular formula C20H19F2N9S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID67499800
Molecular FormulaC20H19F2N9S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C20H19F2N9S/c1-3-13-18-29-27-10(2)30(18)14-9-24-16(12-8-25-28-15(12)19-23-4-5-32-19)26-17(14)31(13)11-6-20(21,22)7-11/h4-5,8-9,11,13H,3,6-7H2,1-2H3,(H,25,28)/t13-/m1/s1
InChIKeyYOTQAGRLHYHMIT-CYBMUJFWSA-N
XLogP3.95
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 67499800) is 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is CC[C@@H]1c2nnc(C)n2-c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CC(F)(F)C1.
What is the InChIKey of 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
The InChIKey is YOTQAGRLHYHMIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19F2N9S/c1-3-13-18-29-27-10(2)30(18)14-9-24-16(12-8-25-28-15(12)19-23-4-5-32-19)26-17(14)31(13)11-6-20(21,22)7-11/h4-5,8-9,11,13H,3,6-7H2,1-2H3,(H,25,28)/t13-/m1/s1.
What are the key properties of 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole?
2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole has a molecular weight of 455.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 67499800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).