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

C27H18F5N5O2 — CID 58163975

IUPACmethyl 2-[2-(2,3-difluorophenyl)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(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C27H18F5N5O2/c1-14-6-7-15(17(12-14)27(30,31)32)19-8-9-21(36-35-19)24(26(38)39-2)37-11-10-20-22(13-37)34-25(33-20)16-4-3-5-18(28)23(16)29/h3-13,24H,1-2H3
InChIKeyFBAZRLVPIUWSIN-UHFFFAOYSA-N
MW539.46 g/mol
LogP5.87
Rot. Bonds5

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

methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (PubChem CID 58163975) has the molecular formula C27H18F5N5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
PubChem CID58163975
Molecular FormulaC27H18F5N5O2
Molecular Weight539.46 g/mol
Exact Mass539.14
IUPAC Namemethyl 2-[2-(2,3-difluorophenyl)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(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C27H18F5N5O2/c1-14-6-7-15(17(12-14)27(30,31)32)19-8-9-21(36-35-19)24(26(38)39-2)37-11-10-20-22(13-37)34-25(33-20)16-4-3-5-18(28)23(16)29/h3-13,24H,1-2H3
InChIKeyFBAZRLVPIUWSIN-UHFFFAOYSA-N
XLogP5.87
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163895
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
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
2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163929
propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163932
butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate
CID 87330021
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate
CID 50996103
ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 58163930
2-(2,3-difluorophenyl)-5-[[4-[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 59130808
2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine
CID 59130648
4-hydroxybutyl 2-[3-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]acetate
CID 50995388
2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-N-[2-(methoxymethoxy)ethyl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide
CID 58164001

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3-difluorophenyl)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-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (CID 58163975) is methyl 2-[2-(2,3-difluorophenyl)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-(2,3-difluorophenyl)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-(2,3-difluorophenyl)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(-c3cccc(F)c3F)nc-2c1.
What is the InChIKey of methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The InChIKey is FBAZRLVPIUWSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N5O2/c1-14-6-7-15(17(12-14)27(30,31)32)19-8-9-21(36-35-19)24(26(38)39-2)37-11-10-20-22(13-37)34-25(33-20)16-4-3-5-18(28)23(16)29/h3-13,24H,1-2H3.
What are the key properties of methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate has a molecular weight of 539.46 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 58163975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).