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

C28H17F8N5O2 — CID 87243443

IUPACethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C28H17F8N5O2/c1-2-43-26(42)24(41-11-10-20-22(13-41)38-25(37-20)16-4-3-5-18(29)23(16)30)21-9-8-19(39-40-21)15-7-6-14(27(31,32)33)12-17(15)28(34,35)36/h3-13,24H,2H2,1H3
InChIKeyGRJBAZCWELCZCF-UHFFFAOYSA-N
MW607.46 g/mol
LogP6.98
Rot. Bonds6

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

ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 87243443) has the molecular formula C28H17F8N5O2 and a molecular weight of 607.46 g/mol. Its IUPAC name is ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
PubChem CID87243443
Molecular FormulaC28H17F8N5O2
Molecular Weight607.46 g/mol
Exact Mass607.13
IUPAC Nameethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C28H17F8N5O2/c1-2-43-26(42)24(41-11-10-20-22(13-41)38-25(37-20)16-4-3-5-18(29)23(16)30)21-9-8-19(39-40-21)15-7-6-14(27(31,32)33)12-17(15)28(34,35)36/h3-13,24H,2H2,1H3
InChIKeyGRJBAZCWELCZCF-UHFFFAOYSA-N
XLogP6.98
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.46
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-benzyl-4-methyl-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
CID 118720420
methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate
CID 118720421
Ethyl 2-[6-(2,4-difluorophenyl)-4-[7-(1,5-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]acetate
CID 167534929
Ethyl 2-[6-(4-fluoro-2-methylphenyl)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]acetate
CID 167584266
3-(4-{6-[2-(2,3-Difluoro-phenyl)-imidazo[4,5-d]pyridazin-5-ylmethyl]-pyridazin-3-yl}-phenyl)-propionic acid ethyl ester
CID 44216943
Methyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
CID 50996464
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
Propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
CID 50996635
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
3-Hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
CID 50996637
Tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
CID 50996638
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)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-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 87243443) is ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)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-(2,3-difluorophenyl)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-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is CCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3cccc(F)c3F)nc-2c1.
What is the InChIKey of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The InChIKey is GRJBAZCWELCZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F8N5O2/c1-2-43-26(42)24(41-11-10-20-22(13-41)38-25(37-20)16-4-3-5-18(29)23(16)30)21-9-8-19(39-40-21)15-7-6-14(27(31,32)33)12-17(15)28(34,35)36/h3-13,24H,2H2,1H3.
What are the key properties of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 607.46 g/mol, XLogP of 6.98, 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-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 87243443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).