butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

C30H22F7N5O2 — CID 50996814

IUPACbutyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C30H22F7N5O2/c1-2-3-14-44-28(43)26(42-13-12-23-25(16-42)39-27(38-23)19-6-4-5-7-21(19)31)24-11-10-22(40-41-24)18-9-8-17(29(32,33)34)15-20(18)30(35,36)37/h4-13,15-16,26H,2-3,14H2,1H3
InChIKeyOQADINITZSCGPF-UHFFFAOYSA-N
MW617.53 g/mol
LogP7.62
Rot. Bonds8

About butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 50996814) has the molecular formula C30H22F7N5O2 and a molecular weight of 617.53 g/mol. Its IUPAC name is butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
PubChem CID50996814
Molecular FormulaC30H22F7N5O2
Molecular Weight617.53 g/mol
Exact Mass617.17
IUPAC Namebutyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C30H22F7N5O2/c1-2-3-14-44-28(43)26(42-13-12-23-25(16-42)39-27(38-23)19-6-4-5-7-21(19)31)24-11-10-22(40-41-24)18-9-8-17(29(32,33)34)15-20(18)30(35,36)37/h4-13,15-16,26H,2-3,14H2,1H3
InChIKeyOQADINITZSCGPF-UHFFFAOYSA-N
XLogP7.62
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The IUPAC name of butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996814) is butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.
What is the SMILES notation for butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The canonical SMILES for butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is CCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The InChIKey is OQADINITZSCGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F7N5O2/c1-2-3-14-44-28(43)26(42-13-12-23-25(16-42)39-27(38-23)19-6-4-5-7-21(19)31)24-11-10-22(40-41-24)18-9-8-17(29(32,33)34)15-20(18)30(35,36)37/h4-13,15-16,26H,2-3,14H2,1H3.
What are the key properties of butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 617.53 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 50996814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).