tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate

C28H29F3N6O3 — CID 59613232

IUPACtert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccc4ncc(-c5cnc(N)c(C(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C28H29F3N6O3/c1-27(2,3)40-26(38)36-12-10-20(11-13-36)39-19-6-4-17(5-7-19)22-8-9-24-33-16-23(37(24)35-22)18-14-21(28(29,30)31)25(32)34-15-18/h4-9,14-16,20H,10-13H2,1-3H3,(H2,32,34)
InChIKeyBXZKHBJDTAWIMA-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.84
Rot. Bonds4

About tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 59613232) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate
PubChem CID59613232
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Nametert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccc4ncc(-c5cnc(N)c(C(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C28H29F3N6O3/c1-27(2,3)40-26(38)36-12-10-20(11-13-36)39-19-6-4-17(5-7-19)22-8-9-24-33-16-23(37(24)35-22)18-14-21(28(29,30)31)25(32)34-15-18/h4-9,14-16,20H,10-13H2,1-3H3,(H2,32,34)
InChIKeyBXZKHBJDTAWIMA-UHFFFAOYSA-N
XLogP5.84
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate (CID 59613232) is tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccc4ncc(-c5cnc(N)c(C(F)(F)F)c5)n4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is BXZKHBJDTAWIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-27(2,3)40-26(38)36-12-10-20(11-13-36)39-19-6-4-17(5-7-19)22-8-9-24-33-16-23(37(24)35-22)18-14-21(28(29,30)31)25(32)34-15-18/h4-9,14-16,20H,10-13H2,1-3H3,(H2,32,34).
What are the key properties of tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 59613232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).