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

C27H19F4N5O2 — CID 58163900

IUPACmethyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C27H19F4N5O2/c1-15-7-8-16(18(13-15)27(29,30)31)20-9-10-22(35-34-20)24(26(37)38-2)36-12-11-21-23(14-36)33-25(32-21)17-5-3-4-6-19(17)28/h3-14,24H,1-2H3
InChIKeyRJCMESCTBVBXCS-UHFFFAOYSA-N
MW521.47 g/mol
LogP5.74
Rot. Bonds5

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

methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (PubChem CID 58163900) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
PubChem CID58163900
Molecular FormulaC27H19F4N5O2
Molecular Weight521.47 g/mol
Exact Mass521.15
IUPAC Namemethyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C27H19F4N5O2/c1-15-7-8-16(18(13-15)27(29,30)31)20-9-10-22(35-34-20)24(26(37)38-2)36-12-11-21-23(14-36)33-25(32-21)17-5-3-4-6-19(17)28/h3-14,24H,1-2H3
InChIKeyRJCMESCTBVBXCS-UHFFFAOYSA-N
XLogP5.74
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (CID 58163900) is methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is COC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The InChIKey is RJCMESCTBVBXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c1-15-7-8-16(18(13-15)27(29,30)31)20-9-10-22(35-34-20)24(26(37)38-2)36-12-11-21-23(14-36)33-25(32-21)17-5-3-4-6-19(17)28/h3-14,24H,1-2H3.
What are the key properties of methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate has a molecular weight of 521.47 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 58163900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).