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

C32H26F7N5O2 — CID 50996817

IUPAChexyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCCCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C32H26F7N5O2/c1-2-3-4-7-16-46-30(45)28(44-15-14-25-27(18-44)41-29(40-25)21-8-5-6-9-23(21)33)26-13-12-24(42-43-26)20-11-10-19(31(34,35)36)17-22(20)32(37,38)39/h5-6,8-15,17-18,28H,2-4,7,16H2,1H3
InChIKeyPXYITOODWKMFAZ-UHFFFAOYSA-N
MW645.58 g/mol
LogP8.40
Rot. Bonds10

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

hexyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 50996817) has the molecular formula C32H26F7N5O2 and a molecular weight of 645.58 g/mol. Its IUPAC name is hexyl 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 Namehexyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
PubChem CID50996817
Molecular FormulaC32H26F7N5O2
Molecular Weight645.58 g/mol
Exact Mass645.20
IUPAC Namehexyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCCCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C32H26F7N5O2/c1-2-3-4-7-16-46-30(45)28(44-15-14-25-27(18-44)41-29(40-25)21-8-5-6-9-23(21)33)26-13-12-24(42-43-26)20-11-10-19(31(34,35)36)17-22(20)32(37,38)39/h5-6,8-15,17-18,28H,2-4,7,16H2,1H3
InChIKeyPXYITOODWKMFAZ-UHFFFAOYSA-N
XLogP8.40
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.58
LogP ≤ 58.40
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 hexyl 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 hexyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996817) is hexyl 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 hexyl 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 hexyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is CCCCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of hexyl 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 PXYITOODWKMFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F7N5O2/c1-2-3-4-7-16-46-30(45)28(44-15-14-25-27(18-44)41-29(40-25)21-8-5-6-9-23(21)33)26-13-12-24(42-43-26)20-11-10-19(31(34,35)36)17-22(20)32(37,38)39/h5-6,8-15,17-18,28H,2-4,7,16H2,1H3.
What are the key properties of hexyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
hexyl 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 645.58 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 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 50996817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).