methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

C27H22FN5O2 — CID 166923513

IUPACmethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3nc(CNc4ccccc4F)[nH]c3-c3cccc(C)n3)cc2c1
InChIInChI=1S/C27H22FN5O2/c1-16-6-5-9-23(31-16)26-25(32-24(33-26)15-30-22-8-4-3-7-20(22)28)17-10-11-21-18(12-17)13-19(14-29-21)27(34)35-2/h3-14,30H,15H2,1-2H3,(H,32,33)
InChIKeyBMZQCKZHDAMFCE-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.53
Rot. Bonds6

About methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate

methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (PubChem CID 166923513) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
PubChem CID166923513
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Namemethyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3nc(CNc4ccccc4F)[nH]c3-c3cccc(C)n3)cc2c1
InChIInChI=1S/C27H22FN5O2/c1-16-6-5-9-23(31-16)26-25(32-24(33-26)15-30-22-8-4-3-7-20(22)28)17-10-11-21-18(12-17)13-19(14-29-21)27(34)35-2/h3-14,30H,15H2,1-2H3,(H,32,33)
InChIKeyBMZQCKZHDAMFCE-UHFFFAOYSA-N
XLogP5.53
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate (CID 166923513) is methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is COC(=O)c1cnc2ccc(-c3nc(CNc4ccccc4F)[nH]c3-c3cccc(C)n3)cc2c1.
What is the InChIKey of methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
The InChIKey is BMZQCKZHDAMFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-16-6-5-9-23(31-16)26-25(32-24(33-26)15-30-22-8-4-3-7-20(22)28)17-10-11-21-18(12-17)13-19(14-29-21)27(34)35-2/h3-14,30H,15H2,1-2H3,(H,32,33).
What are the key properties of methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate?
methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylate is sourced from PubChem (CID 166923513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).