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

C21H22F3N7O2S — CID 155840361

IUPAC5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3ncn(C4CCN(Cc5cccs5)CC4)c3n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7S.C2HF3O2/c1-24-11-14(9-22-24)17-10-20-18-19(23-17)26(13-21-18)15-4-6-25(7-5-15)12-16-3-2-8-27-16;3-2(4,5)1(6)7/h2-3,8-11,13,15H,4-7,12H2,1H3;(H,6,7)
InChIKeyGMRRWCBBUQRBAP-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.76
Rot. Bonds4

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

5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155840361) has the molecular formula C21H22F3N7O2S and a molecular weight of 493.52 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155840361
Molecular FormulaC21H22F3N7O2S
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC Name5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3ncn(C4CCN(Cc5cccs5)CC4)c3n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7S.C2HF3O2/c1-24-11-14(9-22-24)17-10-20-18-19(23-17)26(13-21-18)15-4-6-25(7-5-15)12-16-3-2-8-27-16;3-2(4,5)1(6)7/h2-3,8-11,13,15H,4-7,12H2,1H3;(H,6,7)
InChIKeyGMRRWCBBUQRBAP-UHFFFAOYSA-N
XLogP3.76
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5,8-Dimethyl-2-[2-(1-methyl-2-thiophen-2-ylimidazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 53236526
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
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
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155541388
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155545493
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-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-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid (CID 155840361) is 5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc3ncn(C4CCN(Cc5cccs5)CC4)c3n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is GMRRWCBBUQRBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S.C2HF3O2/c1-24-11-14(9-22-24)17-10-20-18-19(23-17)26(13-21-18)15-4-6-25(7-5-15)12-16-3-2-8-27-16;3-2(4,5)1(6)7/h2-3,8-11,13,15H,4-7,12H2,1H3;(H,6,7).
What are the key properties of 5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid?
5-(1-methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 493.52 g/mol, XLogP of 3.76, 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-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).