methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate

C23H18ClFN6O2 — CID 69259355

IUPACmethyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H18ClFN6O2/c1-33-22(32)13-31-7-6-27-21(31)12-28-15-3-5-20-17(8-15)23(14(10-26)11-29-20)30-16-2-4-19(25)18(24)9-16/h2-9,11,28H,12-13H2,1H3,(H,29,30)
InChIKeyWDLPPBXQZHXNEL-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.62
Rot. Bonds7

About methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate

methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate (PubChem CID 69259355) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate
PubChem CID69259355
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Namemethyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H18ClFN6O2/c1-33-22(32)13-31-7-6-27-21(31)12-28-15-3-5-20-17(8-15)23(14(10-26)11-29-20)30-16-2-4-19(25)18(24)9-16/h2-9,11,28H,12-13H2,1H3,(H,29,30)
InChIKeyWDLPPBXQZHXNEL-UHFFFAOYSA-N
XLogP4.62
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate with MolForge

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Related Compounds

4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
4-(3-chloro-4-fluoroanilino)-6-[(pyridin-3-ylamino)methyl]-1,7-naphthyridine-3-carbonitrile
CID 73011300
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
7-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]oxy-N-hydroxyheptanamide
CID 85471342
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
CID 166596616
4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69259031
6-chloro-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768417
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
2-fluoro-5-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62955984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate (CID 69259355) is methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate is COC(=O)Cn1ccnc1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate?
The InChIKey is WDLPPBXQZHXNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c1-33-22(32)13-31-7-6-27-21(31)12-28-15-3-5-20-17(8-15)23(14(10-26)11-29-20)30-16-2-4-19(25)18(24)9-16/h2-9,11,28H,12-13H2,1H3,(H,29,30).
What are the key properties of methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate?
methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate has a molecular weight of 464.89 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 69259355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).