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

C22H17F2N9S — CID 66979580

IUPAC2-[4-[(4R)-5-(3,4-difluorophenyl)-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)nc2N1c1ccc(F)c(F)c1
InChIInChI=1S/C22H17F2N9S/c1-3-16-21-31-29-11(2)32(21)17-10-26-19(13-9-27-30-18(13)22-25-6-7-34-22)28-20(17)33(16)12-4-5-14(23)15(24)8-12/h4-10,16H,3H2,1-2H3,(H,27,30)/t16-/m1/s1
InChIKeyMBDVGNXNARMHLZ-MRXNPFEDSA-N
MW477.50 g/mol
LogP4.76
Rot. Bonds4

About 2-[4-[(4R)-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (PubChem CID 66979580) has the molecular formula C22H17F2N9S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-[4-[(4R)-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
PubChem CID66979580
Molecular FormulaC22H17F2N9S
Molecular Weight477.50 g/mol
Exact Mass477.13
IUPAC Name2-[4-[(4R)-5-(3,4-difluorophenyl)-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)nc2N1c1ccc(F)c(F)c1
InChIInChI=1S/C22H17F2N9S/c1-3-16-21-31-29-11(2)32(21)17-10-26-19(13-9-27-30-18(13)22-25-6-7-34-22)28-20(17)33(16)12-4-5-14(23)15(24)8-12/h4-10,16H,3H2,1-2H3,(H,27,30)/t16-/m1/s1
InChIKeyMBDVGNXNARMHLZ-MRXNPFEDSA-N
XLogP4.76
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(4R)-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole (CID 66979580) is 2-[4-[(4R)-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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)nc2N1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[4-[(4R)-5-(3,4-difluorophenyl)-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 MBDVGNXNARMHLZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17F2N9S/c1-3-16-21-31-29-11(2)32(21)17-10-26-19(13-9-27-30-18(13)22-25-6-7-34-22)28-20(17)33(16)12-4-5-14(23)15(24)8-12/h4-10,16H,3H2,1-2H3,(H,27,30)/t16-/m1/s1.
What are the key properties of 2-[4-[(4R)-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 477.50 g/mol, XLogP of 4.76, 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-(3,4-difluorophenyl)-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 66979580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).