2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid

C23H21Cl2F3N4O3 — CID 154019837

IUPAC2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nn2c(C)c(-c3c(Cl)ccc(C(=O)N4CCC(CC(=O)O)CC4)c3Cl)nc12
InChIInChI=1S/C23H21Cl2F3N4O3/c1-11-9-16(23(26,27)28)30-32-12(2)20(29-21(11)32)18-15(24)4-3-14(19(18)25)22(35)31-7-5-13(6-8-31)10-17(33)34/h3-4,9,13H,5-8,10H2,1-2H3,(H,33,34)
InChIKeyKPYWIQBKYSKJFD-UHFFFAOYSA-N
MW529.35 g/mol
LogP5.67
Rot. Bonds4

About 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid

2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid (PubChem CID 154019837) has the molecular formula C23H21Cl2F3N4O3 and a molecular weight of 529.35 g/mol. Its IUPAC name is 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid
PubChem CID154019837
Molecular FormulaC23H21Cl2F3N4O3
Molecular Weight529.35 g/mol
Exact Mass528.09
IUPAC Name2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nn2c(C)c(-c3c(Cl)ccc(C(=O)N4CCC(CC(=O)O)CC4)c3Cl)nc12
InChIInChI=1S/C23H21Cl2F3N4O3/c1-11-9-16(23(26,27)28)30-32-12(2)20(29-21(11)32)18-15(24)4-3-14(19(18)25)22(35)31-7-5-13(6-8-31)10-17(33)34/h3-4,9,13H,5-8,10H2,1-2H3,(H,33,34)
InChIKeyKPYWIQBKYSKJFD-UHFFFAOYSA-N
XLogP5.67
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
2-[1-[2,4-dichloro-3-[[5-(1,1-difluoroethyl)-7-methyl-3a,7a-dihydroindol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 163679362
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733
2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 146493865
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
CID 78979755
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 120515452
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid
CID 146471891
2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178472
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157
2-[1-(2-hydroxy-3-methylbenzoyl)piperidin-4-yl]acetic acid
CID 79614738

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid (CID 154019837) is 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid is Cc1cc(C(F)(F)F)nn2c(C)c(-c3c(Cl)ccc(C(=O)N4CCC(CC(=O)O)CC4)c3Cl)nc12.
What is the InChIKey of 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is KPYWIQBKYSKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O3/c1-11-9-16(23(26,27)28)30-32-12(2)20(29-21(11)32)18-15(24)4-3-14(19(18)25)22(35)31-7-5-13(6-8-31)10-17(33)34/h3-4,9,13H,5-8,10H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid?
2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 529.35 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4-dichloro-3-[3,8-dimethyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 154019837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).