methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate

C18H16FN3O2 — CID 133460298

IUPACmethyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccc(F)c2C#N)nc1C1CC1
InChIInChI=1S/C18H16FN3O2/c1-24-18(23)13-8-7-12(22-17(13)11-5-6-11)10-21-16-4-2-3-15(19)14(16)9-20/h2-4,7-8,11,21H,5-6,10H2,1H3
InChIKeyAXHAMBFETVPHTA-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.37
Rot. Bonds5

About methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate

methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate (PubChem CID 133460298) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
PubChem CID133460298
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Namemethyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccc(F)c2C#N)nc1C1CC1
InChIInChI=1S/C18H16FN3O2/c1-24-18(23)13-8-7-12(22-17(13)11-5-6-11)10-21-16-4-2-3-15(19)14(16)9-20/h2-4,7-8,11,21H,5-6,10H2,1H3
InChIKeyAXHAMBFETVPHTA-UHFFFAOYSA-N
XLogP3.37
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460213
methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460205
methyl 2-cyclopropyl-6-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 133460116
methyl 6-[[(8-bromoquinolin-2-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460234
methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460127
methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
CID 133460163
methyl 2-cyclopropyl-6-[[(8-methylquinazolin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 133460115
methyl 6-[[(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460208
methyl 6-[(cyclohexanecarbonylamino)methyl]-2-cyclopropylpyridine-3-carboxylate
CID 75475369
methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460264
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate (CID 133460298) is methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate is COC(=O)c1ccc(CNc2cccc(F)c2C#N)nc1C1CC1.
What is the InChIKey of methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
The InChIKey is AXHAMBFETVPHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-24-18(23)13-8-7-12(22-17(13)11-5-6-11)10-21-16-4-2-3-15(19)14(16)9-20/h2-4,7-8,11,21H,5-6,10H2,1H3.
What are the key properties of methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 133460298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).