2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C17H16F6N6O4S — CID 118745742

IUPAC2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(Cn2ccnc2)c2c1CN(c1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N6S.2C2HF3O2/c1-17-12-8-19(13-15-3-5-20-13)6-10(12)11(16-17)7-18-4-2-14-9-18;2*3-2(4,5)1(6)7/h2-5,9H,6-8H2,1H3;2*(H,6,7)
InChIKeyVKRRVNYCLNMKFN-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.91
Rot. Bonds3

About 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745742) has the molecular formula C17H16F6N6O4S and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745742
Molecular FormulaC17H16F6N6O4S
Molecular Weight514.41 g/mol
Exact Mass514.09
IUPAC Name2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(Cn2ccnc2)c2c1CN(c1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N6S.2C2HF3O2/c1-17-12-8-19(13-15-3-5-20-13)6-10(12)11(16-17)7-18-4-2-14-9-18;2*3-2(4,5)1(6)7/h2-5,9H,6-8H2,1H3;2*(H,6,7)
InChIKeyVKRRVNYCLNMKFN-UHFFFAOYSA-N
XLogP2.91
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[2-(1,3,5-Trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 72043883
2-[3-(Imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole
CID 97405323
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 166302800
6-[[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 95979016
6-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 95979017
2-[1-(Imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 115332219

Frequently Asked Questions

What is the IUPAC name of 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745742) is 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cn1nc(Cn2ccnc2)c2c1CN(c1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VKRRVNYCLNMKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S.2C2HF3O2/c1-17-12-8-19(13-15-3-5-20-13)6-10(12)11(16-17)7-18-4-2-14-9-18;2*3-2(4,5)1(6)7/h2-5,9H,6-8H2,1H3;2*(H,6,7).
What are the key properties of 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(imidazol-1-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).