tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate

C26H28F4N4O3 — CID 122646577

IUPACtert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate
SMILESCC1CC(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H28F4N4O3/c1-15-12-17(6-5-11-33(15)24(36)37-25(2,3)4)22(35)21-14-34-23(31-21)19(26(28,29)30)13-20(32-34)16-7-9-18(27)10-8-16/h7-10,13-15,17H,5-6,11-12H2,1-4H3
InChIKeyYLPOUNIWAGYMPB-UHFFFAOYSA-N
MW520.53 g/mol
LogP6.16
Rot. Bonds3

About tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate

tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate (PubChem CID 122646577) has the molecular formula C26H28F4N4O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate
PubChem CID122646577
Molecular FormulaC26H28F4N4O3
Molecular Weight520.53 g/mol
Exact Mass520.21
IUPAC Nametert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate
SMILESCC1CC(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H28F4N4O3/c1-15-12-17(6-5-11-33(15)24(36)37-25(2,3)4)22(35)21-14-34-23(31-21)19(26(28,29)30)13-20(32-34)16-7-9-18(27)10-8-16/h7-10,13-15,17H,5-6,11-12H2,1-4H3
InChIKeyYLPOUNIWAGYMPB-UHFFFAOYSA-N
XLogP6.16
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate (CID 122646577) is tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate is CC1CC(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate?
The InChIKey is YLPOUNIWAGYMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O3/c1-15-12-17(6-5-11-33(15)24(36)37-25(2,3)4)22(35)21-14-34-23(31-21)19(26(28,29)30)13-20(32-34)16-7-9-18(27)10-8-16/h7-10,13-15,17H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate?
tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate has a molecular weight of 520.53 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylazepane-1-carboxylate is sourced from PubChem (CID 122646577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).