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

C22H24BF3N4O3 — CID 59320805

IUPAC1-[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
InChIInChI=1S/C22H24BF3N4O3/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/h5-12H,13H2,1-4H3,(H2,28,29,31)
InChIKeyPTGHXWLASOUVCP-UHFFFAOYSA-N
MW460.27 g/mol
LogP3.98
Rot. Bonds4

About 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-(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 59320805) has the molecular formula C22H24BF3N4O3 and a molecular weight of 460.27 g/mol. Its IUPAC name is 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-(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 CID59320805
Molecular FormulaC22H24BF3N4O3
Molecular Weight460.27 g/mol
Exact Mass460.19
IUPAC Name1-[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
InChIInChI=1S/C22H24BF3N4O3/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/h5-12H,13H2,1-4H3,(H2,28,29,31)
InChIKeyPTGHXWLASOUVCP-UHFFFAOYSA-N
XLogP3.98
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321130
1-[3-[7-(2,4-dimethyl-1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321020
1-[3-(7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320981
[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid
CID 59320848
1-[3-[7-(5-methyl-1,3-oxazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320919
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936
1-[3-(7-cyclopropylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;formic acid
CID 68596128
1-[3-[7-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321115
1-(2,2,2-trifluoroethyl)-3-[3-[7-(1,4,5-trimethylpyrazol-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 59321137
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]propan-2-yl formate
CID 87510363
1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766770

Frequently Asked Questions

What is the IUPAC name of 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-(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 59320805) is 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-(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-(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.
What is the InChIKey of 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 PTGHXWLASOUVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF3N4O3/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/h5-12H,13H2,1-4H3,(H2,28,29,31).
What are the key properties of 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-(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 460.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59320805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).