5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid

C22H24F3N7O2S — CID 155837783

IUPAC5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC(n3cnc4ncc(-c5cnn(C)c5)nc43)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7S.C2HF3O2/c1-14-3-4-17(28-14)12-26-7-5-16(6-8-26)27-13-22-19-20(27)24-18(10-21-19)15-9-23-25(2)11-15;3-2(4,5)1(6)7/h3-4,9-11,13,16H,5-8,12H2,1-2H3;(H,6,7)
InChIKeyDONKLVCEJHNZBJ-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.07
Rot. Bonds4

About 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid

5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155837783) has the molecular formula C22H24F3N7O2S and a molecular weight of 507.54 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155837783
Molecular FormulaC22H24F3N7O2S
Molecular Weight507.54 g/mol
Exact Mass507.17
IUPAC Name5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC(n3cnc4ncc(-c5cnn(C)c5)nc43)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7S.C2HF3O2/c1-14-3-4-17(28-14)12-26-7-5-16(6-8-26)27-13-22-19-20(27)24-18(10-21-19)15-9-23-25(2)11-15;3-2(4,5)1(6)7/h3-4,9-11,13,16H,5-8,12H2,1-2H3;(H,6,7)
InChIKeyDONKLVCEJHNZBJ-UHFFFAOYSA-N
XLogP4.07
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 57379016
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(propan-2-yl)pyridin-2-yl]-7-{[5-(trifluoromethyl)thiophen-2-yl]methyl}-7h-purine-2-carboxylic acid
CID 77847205
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 53250350
methyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155556617
7-(1-Methylpyrazol-4-yl)-3-(5-pyridin-4-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 164616134
3-[5-(4-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164616414
7-(1-Methylpyrazol-4-yl)-3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164616547
7-(1-Methylpyrazol-4-yl)-3-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164620635
7-(1-Methylpyrazol-4-yl)-3-(5-pyridin-3-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 164625241
3-[5-(3-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164627013
8-Propyl-7-[(2-thiophen-2-ylimidazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11771684

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid (CID 155837783) is 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC(n3cnc4ncc(-c5cnn(C)c5)nc43)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is DONKLVCEJHNZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7S.C2HF3O2/c1-14-3-4-17(28-14)12-26-7-5-16(6-8-26)27-13-22-19-20(27)24-18(10-21-19)15-9-23-25(2)11-15;3-2(4,5)1(6)7/h3-4,9-11,13,16H,5-8,12H2,1-2H3;(H,6,7).
What are the key properties of 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 507.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).