tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate

C27H28F3N5O3 — CID 57405833

IUPACtert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc2nc(-c3ccc(C(F)(F)F)c(NC(=O)C(C)(C)C)c3)cn2n1
InChIInChI=1S/C27H28F3N5O3/c1-25(2,3)23(36)32-19-14-16(9-10-17(19)27(28,29)30)20-15-35-22(31-20)12-11-18(33-35)21-8-7-13-34(21)24(37)38-26(4,5)6/h7-15H,1-6H3,(H,32,36)
InChIKeyKHSPLRKOBYOSRL-UHFFFAOYSA-N
MW527.55 g/mol
LogP6.65
Rot. Bonds3

About tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate

tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate (PubChem CID 57405833) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate
PubChem CID57405833
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Nametert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc2nc(-c3ccc(C(F)(F)F)c(NC(=O)C(C)(C)C)c3)cn2n1
InChIInChI=1S/C27H28F3N5O3/c1-25(2,3)23(36)32-19-14-16(9-10-17(19)27(28,29)30)20-15-35-22(31-20)12-11-18(33-35)21-8-7-13-34(21)24(37)38-26(4,5)6/h7-15H,1-6H3,(H,32,36)
InChIKeyKHSPLRKOBYOSRL-UHFFFAOYSA-N
XLogP6.65
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate (CID 57405833) is tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1ccc2nc(-c3ccc(C(F)(F)F)c(NC(=O)C(C)(C)C)c3)cn2n1.
What is the InChIKey of tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate?
The InChIKey is KHSPLRKOBYOSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-25(2,3)23(36)32-19-14-16(9-10-17(19)27(28,29)30)20-15-35-22(31-20)12-11-18(33-35)21-8-7-13-34(21)24(37)38-26(4,5)6/h7-15H,1-6H3,(H,32,36).
What are the key properties of tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate?
tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate has a molecular weight of 527.55 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 57405833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).