tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate

C32H35F3N6O3 — CID 161293882

IUPACtert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C32H35F3N6O3/c1-31(2,3)44-29(42)15-21-9-12-40(13-10-21)27-8-7-24(18-36-27)22-11-14-41-26(19-37-28(41)17-22)23-5-4-6-25(16-23)39-30(43)38-20-32(33,34)35/h4-8,11,14,16-19,21H,9-10,12-13,15,20H2,1-3H3,(H2,38,39,43)
InChIKeyVGSHFQPCPMSLNR-UHFFFAOYSA-N
MW608.67 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 161293882) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate
PubChem CID161293882
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC Nametert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C32H35F3N6O3/c1-31(2,3)44-29(42)15-21-9-12-40(13-10-21)27-8-7-24(18-36-27)22-11-14-41-26(19-37-28(41)17-22)23-5-4-6-25(16-23)39-30(43)38-20-32(33,34)35/h4-8,11,14,16-19,21H,9-10,12-13,15,20H2,1-3H3,(H2,38,39,43)
InChIKeyVGSHFQPCPMSLNR-UHFFFAOYSA-N
XLogP6.70
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-(8-(Pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-m-tolylurea
CID 11496099
1-(4-Methyl-3-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11548082
1-(3-(8-(2-(Pyridin-4-yl)ethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 11670808
1-(2-Fluoro-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11670863
1-(4-Fluoro-3-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11692136
1-(3-(8-(Pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 11755812
1-(3-(8-(Methyl(pyridin-4-ylmethyl)amino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 11756320
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
1-[3-[7-(5-Methylpyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547306
1-[3-[7-[6-(4-Acetylpiperazin-1-yl)pyridin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44548047
1-[3-[7-[4-Amino-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-ethylurea
CID 44548564
1-[3-[7-(5-Aminopyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate (CID 161293882) is tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1.
What is the InChIKey of tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate?
The InChIKey is VGSHFQPCPMSLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-31(2,3)44-29(42)15-21-9-12-40(13-10-21)27-8-7-24(18-36-27)22-11-14-41-26(19-37-28(41)17-22)23-5-4-6-25(16-23)39-30(43)38-20-32(33,34)35/h4-8,11,14,16-19,21H,9-10,12-13,15,20H2,1-3H3,(H2,38,39,43).
What are the key properties of tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 608.67 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 161293882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).