5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide

C30H32F3N5O4 — CID 88541474

IUPAC5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide
SMILESCc1ccc(-c2cn3nc(-c4ccc(OCCCCC(=O)NO)cc4C(F)(F)F)ccc3n2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C30H32F3N5O4/c1-18-8-9-19(15-24(18)35-28(40)29(2,3)4)25-17-38-26(34-25)13-12-23(36-38)21-11-10-20(16-22(21)30(31,32)33)42-14-6-5-7-27(39)37-41/h8-13,15-17,41H,5-7,14H2,1-4H3,(H,35,40)(H,37,39)
InChIKeyNWGGOSIANORLTK-UHFFFAOYSA-N
MW583.61 g/mol
LogP6.43
Rot. Bonds9

About 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide

5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide (PubChem CID 88541474) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide
PubChem CID88541474
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Name5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide
SMILESCc1ccc(-c2cn3nc(-c4ccc(OCCCCC(=O)NO)cc4C(F)(F)F)ccc3n2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C30H32F3N5O4/c1-18-8-9-19(15-24(18)35-28(40)29(2,3)4)25-17-38-26(34-25)13-12-23(36-38)21-11-10-20(16-22(21)30(31,32)33)42-14-6-5-7-27(39)37-41/h8-13,15-17,41H,5-7,14H2,1-4H3,(H,35,40)(H,37,39)
InChIKeyNWGGOSIANORLTK-UHFFFAOYSA-N
XLogP6.43
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide?
The IUPAC name of 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide (CID 88541474) is 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide?
The canonical SMILES for 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide is Cc1ccc(-c2cn3nc(-c4ccc(OCCCCC(=O)NO)cc4C(F)(F)F)ccc3n2)cc1NC(=O)C(C)(C)C.
What is the InChIKey of 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide?
The InChIKey is NWGGOSIANORLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-18-8-9-19(15-24(18)35-28(40)29(2,3)4)25-17-38-26(34-25)13-12-23(36-38)21-11-10-20(16-22(21)30(31,32)33)42-14-6-5-7-27(39)37-41/h8-13,15-17,41H,5-7,14H2,1-4H3,(H,35,40)(H,37,39).
What are the key properties of 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide?
5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide has a molecular weight of 583.61 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)phenoxy]-N-hydroxypentanamide is sourced from PubChem (CID 88541474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).