3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride

C33H32ClF5N6O3 — CID 87330024

IUPAC3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride
SMILESCCCOc1ccc(-c2ccc(C(C(=O)OCCC[NH+](C)C)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)cn2)c(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C33H31F5N6O3.ClH/c1-4-14-46-21-10-11-22(24(16-21)33(36,37)38)26-12-9-20(17-39-26)30(32(45)47-15-6-13-43(2)3)44-19-28-27(18-40-44)41-31(42-28)23-7-5-8-25(34)29(23)35;/h5,7-12,16-19,30H,4,6,13-15H2,1-3H3;1H
InChIKeyIWXBSMXBLCMHGD-UHFFFAOYSA-N
MW691.10 g/mol
LogP2.26
Rot. Bonds12

About 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride

3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride (PubChem CID 87330024) has the molecular formula C33H32ClF5N6O3 and a molecular weight of 691.10 g/mol. Its IUPAC name is 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride
PubChem CID87330024
Molecular FormulaC33H32ClF5N6O3
Molecular Weight691.10 g/mol
Exact Mass690.21
IUPAC Name3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride
SMILESCCCOc1ccc(-c2ccc(C(C(=O)OCCC[NH+](C)C)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)cn2)c(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C33H31F5N6O3.ClH/c1-4-14-46-21-10-11-22(24(16-21)33(36,37)38)26-12-9-20(17-39-26)30(32(45)47-15-6-13-43(2)3)44-19-28-27(18-40-44)41-31(42-28)23-7-5-8-25(34)29(23)35;/h5,7-12,16-19,30H,4,6,13-15H2,1-3H3;1H
InChIKeyIWXBSMXBLCMHGD-UHFFFAOYSA-N
XLogP2.26
TPSA96.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.10
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride?
The IUPAC name of 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride (CID 87330024) is 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride.
What is the SMILES notation for 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride?
The canonical SMILES for 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride is CCCOc1ccc(-c2ccc(C(C(=O)OCCC[NH+](C)C)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)cn2)c(C(F)(F)F)c1.[Cl-].
What is the InChIKey of 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride?
The InChIKey is IWXBSMXBLCMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N6O3.ClH/c1-4-14-46-21-10-11-22(24(16-21)33(36,37)38)26-12-9-20(17-39-26)30(32(45)47-15-6-13-43(2)3)44-19-28-27(18-40-44)41-31(42-28)23-7-5-8-25(34)29(23)35;/h5,7-12,16-19,30H,4,6,13-15H2,1-3H3;1H.
What are the key properties of 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride?
3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride has a molecular weight of 691.10 g/mol, XLogP of 2.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetyl]oxypropyl-dimethylazanium chloride is sourced from PubChem (CID 87330024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).