1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline

C58H67F6N13O6 — CID 157420659

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline
SMILESC1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)cnc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C21H19F3N6O2.C14H16N2O3.C13H9F3N4.C6H15N.C4H8O/c1-20(2,3)16-9-17(29-32-16)28-19(31)27-13-4-6-14(7-5-13)30-11-26-15-8-12(21(22,23)24)10-25-18(15)30;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;14-13(15,16)8-5-11-12(18-6-8)20(7-19-11)10-3-1-9(17)2-4-10;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-11H,1-3H3,(H2,27,28,29,31);4-9H,1-3H3,(H,15,16,17);1-7H,17H2;4-6H2,1-3H3;1-4H2
InChIKeyBPJBIQGJNRRZRJ-UHFFFAOYSA-N
MW1156.25 g/mol
LogP14.12
Rot. Bonds9

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline (PubChem CID 157420659) has the molecular formula C58H67F6N13O6 and a molecular weight of 1156.25 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline
PubChem CID157420659
Molecular FormulaC58H67F6N13O6
Molecular Weight1156.25 g/mol
Exact Mass1155.52
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline
SMILESC1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)cnc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C21H19F3N6O2.C14H16N2O3.C13H9F3N4.C6H15N.C4H8O/c1-20(2,3)16-9-17(29-32-16)28-19(31)27-13-4-6-14(7-5-13)30-11-26-15-8-12(21(22,23)24)10-25-18(15)30;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;14-13(15,16)8-5-11-12(18-6-8)20(7-19-11)10-3-1-9(17)2-4-10;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-11H,1-3H3,(H2,27,28,29,31);4-9H,1-3H3,(H,15,16,17);1-7H,17H2;4-6H2,1-3H3;1-4H2
InChIKeyBPJBIQGJNRRZRJ-UHFFFAOYSA-N
XLogP14.12
TPSA231.43 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.25
LogP ≤ 514.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline (CID 157420659) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline is C1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)cnc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3cc(C(F)(F)F)cnc32)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline?
The InChIKey is BPJBIQGJNRRZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2.C14H16N2O3.C13H9F3N4.C6H15N.C4H8O/c1-20(2,3)16-9-17(29-32-16)28-19(31)27-13-4-6-14(7-5-13)30-11-26-15-8-12(21(22,23)24)10-25-18(15)30;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;14-13(15,16)8-5-11-12(18-6-8)20(7-19-11)10-3-1-9(17)2-4-10;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-11H,1-3H3,(H2,27,28,29,31);4-9H,1-3H3,(H,15,16,17);1-7H,17H2;4-6H2,1-3H3;1-4H2.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline has a molecular weight of 1156.25 g/mol, XLogP of 14.12, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]aniline is sourced from PubChem (CID 157420659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).