tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate

C25H22F3N5O4 — CID 57387816

IUPACtert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIInChI=1S/C25H22F3N5O4/c1-24(2,3)37-23(35)31-19-14-33-20(30-19)10-11-21(32-33)36-18-9-5-8-17(13-18)29-22(34)15-6-4-7-16(12-15)25(26,27)28/h4-14H,1-3H3,(H,29,34)(H,31,35)
InChIKeyTYJHIPSRWRAUER-UHFFFAOYSA-N
MW513.48 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate

tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate (PubChem CID 57387816) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate
PubChem CID57387816
Molecular FormulaC25H22F3N5O4
Molecular Weight513.48 g/mol
Exact Mass513.16
IUPAC Nametert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIInChI=1S/C25H22F3N5O4/c1-24(2,3)37-23(35)31-19-14-33-20(30-19)10-11-21(32-33)36-18-9-5-8-17(13-18)29-22(34)15-6-4-7-16(12-15)25(26,27)28/h4-14H,1-3H3,(H,29,34)(H,31,35)
InChIKeyTYJHIPSRWRAUER-UHFFFAOYSA-N
XLogP6.14
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate (CID 57387816) is tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cn2nc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2n1.
What is the InChIKey of tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
The InChIKey is TYJHIPSRWRAUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-24(2,3)37-23(35)31-19-14-33-20(30-19)10-11-21(32-33)36-18-9-5-8-17(13-18)29-22(34)15-6-4-7-16(12-15)25(26,27)28/h4-14H,1-3H3,(H,29,34)(H,31,35).
What are the key properties of tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate?
tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate has a molecular weight of 513.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate is sourced from PubChem (CID 57387816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).