phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

C26H21F4N5O3 — CID 123764448

IUPACphenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)Oc1ccccc1
InChIInChI=1S/C26H21F4N5O3/c1-16-14-33(11-12-34(16)25(37)38-19-5-3-2-4-6-19)24(36)22-15-35-23(31-22)20(26(28,29)30)13-21(32-35)17-7-9-18(27)10-8-17/h2-10,13,15-16H,11-12,14H2,1H3
InChIKeyOVPPDTSSQKIUEA-UHFFFAOYSA-N
MW527.48 g/mol
LogP4.90
Rot. Bonds3

About phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 123764448) has the molecular formula C26H21F4N5O3 and a molecular weight of 527.48 g/mol. Its IUPAC name is phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID123764448
Molecular FormulaC26H21F4N5O3
Molecular Weight527.48 g/mol
Exact Mass527.16
IUPAC Namephenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)Oc1ccccc1
InChIInChI=1S/C26H21F4N5O3/c1-16-14-33(11-12-34(16)25(37)38-19-5-3-2-4-6-19)24(36)22-15-35-23(31-22)20(26(28,29)30)13-21(32-35)17-7-9-18(27)10-8-17/h2-10,13,15-16H,11-12,14H2,1H3
InChIKeyOVPPDTSSQKIUEA-UHFFFAOYSA-N
XLogP4.90
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

7-(difluoromethyl)-5-(4-methoxyphenyl)-3-[(2-methyl-1H-imidazol-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1259791
(6-Methoxyimidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872333
3,4-dihydroisoquinolin-2(1H)-yl[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1111155
US10246466, Example 42
CID 118256553
US10774086, Example 23
CID 134551595
US10307426, Example 6
CID 135378788
US10307426, Example 4
CID 135378796
US10307426, Example 7
CID 135379153
N-(trans-4-fluoropiperidin-3-yl)-8-(2-(2,2,2-trifluoroethoxy)phenyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 162763666
4-{[5-(3-Methoxy-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-3-carbonyl]-amino}-piperidine-1-carboxylic acid ethyl ester
CID 653089
3,4-dihydroisoquinolin-2(1H)-yl[5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2973768
6-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4130180

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 123764448) is phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is CC1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OVPPDTSSQKIUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O3/c1-16-14-33(11-12-34(16)25(37)38-19-5-3-2-4-6-19)24(36)22-15-35-23(31-22)20(26(28,29)30)13-21(32-35)17-7-9-18(27)10-8-17/h2-10,13,15-16H,11-12,14H2,1H3.
What are the key properties of phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 527.48 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123764448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).