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

C50H48BClF6N10O4 — CID 158655496

IUPAC1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccccc2N)OC1(C)C.Nc1ccccc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(Cl)ccn23)c1
InChIInChI=1S/C22H18F3N5O.C16H12ClF3N4O.C12H18BNO2/c23-22(24,25)13-28-21(31)29-16-5-3-4-15(10-16)19-12-27-20-11-14(8-9-30(19)20)17-6-1-2-7-18(17)26;17-11-4-5-24-13(8-21-14(24)7-11)10-2-1-3-12(6-10)23-15(25)22-9-16(18,19)20;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h1-12H,13,26H2,(H2,28,29,31);1-8H,9H2,(H2,22,23,25);5-8H,14H2,1-4H3
InChIKeyICBSUZUQSIZLHP-UHFFFAOYSA-N
MW1013.25 g/mol
LogP10.84
Rot. Bonds8

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

1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158655496) has the molecular formula C50H48BClF6N10O4 and a molecular weight of 1013.25 g/mol. Its IUPAC name is 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158655496
Molecular FormulaC50H48BClF6N10O4
Molecular Weight1013.25 g/mol
Exact Mass1012.35
IUPAC Name1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccccc2N)OC1(C)C.Nc1ccccc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(Cl)ccn23)c1
InChIInChI=1S/C22H18F3N5O.C16H12ClF3N4O.C12H18BNO2/c23-22(24,25)13-28-21(31)29-16-5-3-4-15(10-16)19-12-27-20-11-14(8-9-30(19)20)17-6-1-2-7-18(17)26;17-11-4-5-24-13(8-21-14(24)7-11)10-2-1-3-12(6-10)23-15(25)22-9-16(18,19)20;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h1-12H,13,26H2,(H2,28,29,31);1-8H,9H2,(H2,22,23,25);5-8H,14H2,1-4H3
InChIKeyICBSUZUQSIZLHP-UHFFFAOYSA-N
XLogP10.84
TPSA187.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.25
LogP ≤ 510.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

1-[3-[7-(3-Amino-5-chloropyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44548048
1-[5-Chloro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
CID 10053861
1-[3-[8-[(4-Chlorophenyl)methyl-methylamino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[5-fluoro-2-(trifluoromethyl)phenyl]urea
CID 10393201
1-[5-Fluoro-2-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
CID 10460390
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
CID 10483227
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-trifluoro-ethyl)-urea
CID 59320805
1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 67160386
Ethane;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 143908158
9-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;9-(7H-cyclopenta[b]pyridin-3-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;palladium;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;tetrakis(triphenylphosphane)
CID 157313097
1-[3-(7-Chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(2-cyclopropylethynyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 157527162
1-[3-(7-Chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-ethynylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 158030891
N-[3-(aminomethyl)-4-(trifluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;tert-butyl N-[(5-chloro-2-methylphenyl)methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(5-chloro-2-methylphenyl)methanamine;N-[3-ethyl-4-(trifluoromethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine
CID 158139178

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158655496) is 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccccc2N)OC1(C)C.Nc1ccccc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(Cl)ccn23)c1.
What is the InChIKey of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ICBSUZUQSIZLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O.C16H12ClF3N4O.C12H18BNO2/c23-22(24,25)13-28-21(31)29-16-5-3-4-15(10-16)19-12-27-20-11-14(8-9-30(19)20)17-6-1-2-7-18(17)26;17-11-4-5-24-13(8-21-14(24)7-11)10-2-1-3-12(6-10)23-15(25)22-9-16(18,19)20;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h1-12H,13,26H2,(H2,28,29,31);1-8H,9H2,(H2,22,23,25);5-8H,14H2,1-4H3.
What are the key properties of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1013.25 g/mol, XLogP of 10.84, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-(7-chloroimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).