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

C29H20F7N5O2 — CID 50996636

IUPACpropan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCC(C)OC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C29H20F7N5O2/c1-15(2)43-27(42)25(41-12-11-22-24(14-41)38-26(37-22)18-5-3-4-6-20(18)30)23-10-9-21(39-40-23)17-8-7-16(28(31,32)33)13-19(17)29(34,35)36/h3-15,25H,1-2H3
InChIKeyWXMYLLGMCXFOBU-UHFFFAOYSA-N
MW603.50 g/mol
LogP7.22
Rot. Bonds6

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

propan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 50996636) has the molecular formula C29H20F7N5O2 and a molecular weight of 603.50 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
PubChem CID50996636
Molecular FormulaC29H20F7N5O2
Molecular Weight603.50 g/mol
Exact Mass603.15
IUPAC Namepropan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCC(C)OC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C29H20F7N5O2/c1-15(2)43-27(42)25(41-12-11-22-24(14-41)38-26(37-22)18-5-3-4-6-20(18)30)23-10-9-21(39-40-23)17-8-7-16(28(31,32)33)13-19(17)29(34,35)36/h3-15,25H,1-2H3
InChIKeyWXMYLLGMCXFOBU-UHFFFAOYSA-N
XLogP7.22
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996636) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is CC(C)OC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of propan-2-yl 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 WXMYLLGMCXFOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F7N5O2/c1-15(2)43-27(42)25(41-12-11-22-24(14-41)38-26(37-22)18-5-3-4-6-20(18)30)23-10-9-21(39-40-23)17-8-7-16(28(31,32)33)13-19(17)29(34,35)36/h3-15,25H,1-2H3.
What are the key properties of propan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
propan-2-yl 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 603.50 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 50996636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).