1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C43H40BF6N9O4 — CID 159229773

IUPAC1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C)OB(c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)OC1(C)C.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccccn4)ccn23)c1
InChIInChI=1S/C22H24BF3N4O3.C21H16F3N5O/c1-20(2)21(3,4)33-23(32-20)15-8-9-30-17(12-27-18(30)11-15)14-6-5-7-16(10-14)29-19(31)28-13-22(24,25)26;22-21(23,24)13-27-20(30)28-16-5-3-4-15(10-16)18-12-26-19-11-14(7-9-29(18)19)17-6-1-2-8-25-17/h5-12H,13H2,1-4H3,(H2,28,29,31);1-12H,13H2,(H2,27,28,30)
InChIKeyKSTCITRATDJTEP-UHFFFAOYSA-N
MW871.65 g/mol
LogP8.73
Rot. Bonds8

About 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 159229773) has the molecular formula C43H40BF6N9O4 and a molecular weight of 871.65 g/mol. Its IUPAC name is 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID159229773
Molecular FormulaC43H40BF6N9O4
Molecular Weight871.65 g/mol
Exact Mass871.32
IUPAC Name1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C)OB(c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)OC1(C)C.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccccn4)ccn23)c1
InChIInChI=1S/C22H24BF3N4O3.C21H16F3N5O/c1-20(2)21(3,4)33-23(32-20)15-8-9-30-17(12-27-18(30)11-15)14-6-5-7-16(10-14)29-19(31)28-13-22(24,25)26;22-21(23,24)13-27-20(30)28-16-5-3-4-15(10-16)18-12-26-19-11-14(7-9-29(18)19)17-6-1-2-8-25-17/h5-12H,13H2,1-4H3,(H2,28,29,31);1-12H,13H2,(H2,27,28,30)
InChIKeyKSTCITRATDJTEP-UHFFFAOYSA-N
XLogP8.73
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.65
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

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CID 71138858
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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
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
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 159229773) is 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC1(C)OB(c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)OC1(C)C.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccccn4)ccn23)c1.
What is the InChIKey of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KSTCITRATDJTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF3N4O3.C21H16F3N5O/c1-20(2)21(3,4)33-23(32-20)15-8-9-30-17(12-27-18(30)11-15)14-6-5-7-16(10-14)29-19(31)28-13-22(24,25)26;22-21(23,24)13-27-20(30)28-16-5-3-4-15(10-16)18-12-26-19-11-14(7-9-29(18)19)17-6-1-2-8-25-17/h5-12H,13H2,1-4H3,(H2,28,29,31);1-12H,13H2,(H2,27,28,30).
What are the key properties of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 871.65 g/mol, XLogP of 8.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 159229773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).