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

C28H18F7N5O2 — CID 50996465

IUPACethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C28H18F7N5O2/c1-2-42-26(41)24(40-12-11-21-23(14-40)37-25(36-21)17-5-3-4-6-19(17)29)22-10-9-20(38-39-22)16-8-7-15(27(30,31)32)13-18(16)28(33,34)35/h3-14,24H,2H2,1H3
InChIKeyHSSFJCRUPWJPKI-UHFFFAOYSA-N
MW589.47 g/mol
LogP6.84
Rot. Bonds6

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

ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 50996465) has the molecular formula C28H18F7N5O2 and a molecular weight of 589.47 g/mol. Its IUPAC name is ethyl 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 Nameethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
PubChem CID50996465
Molecular FormulaC28H18F7N5O2
Molecular Weight589.47 g/mol
Exact Mass589.13
IUPAC Nameethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C28H18F7N5O2/c1-2-42-26(41)24(40-12-11-21-23(14-40)37-25(36-21)17-5-3-4-6-19(17)29)22-10-9-20(38-39-22)16-8-7-15(27(30,31)32)13-18(16)28(33,34)35/h3-14,24H,2H2,1H3
InChIKeyHSSFJCRUPWJPKI-UHFFFAOYSA-N
XLogP6.84
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996465) is ethyl 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 ethyl 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 ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is CCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of ethyl 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 HSSFJCRUPWJPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F7N5O2/c1-2-42-26(41)24(40-12-11-21-23(14-40)37-25(36-21)17-5-3-4-6-19(17)29)22-10-9-20(38-39-22)16-8-7-15(27(30,31)32)13-18(16)28(33,34)35/h3-14,24H,2H2,1H3.
What are the key properties of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
ethyl 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 589.47 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 50996465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).