methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate

C21H22FN3O3 — CID 118095275

IUPACmethyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(C)c1C(Nc1cc(C)c(=O)n(C)c1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-13-11-16(12-25(3)20(13)26)23-18(14-5-7-15(22)8-6-14)19-17(21(27)28-4)9-10-24(19)2/h5-12,18,23H,1-4H3
InChIKeyZLVNSTNDYDTSQM-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate

methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate (PubChem CID 118095275) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate
PubChem CID118095275
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Namemethyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(C)c1C(Nc1cc(C)c(=O)n(C)c1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-13-11-16(12-25(3)20(13)26)23-18(14-5-7-15(22)8-6-14)19-17(21(27)28-4)9-10-24(19)2/h5-12,18,23H,1-4H3
InChIKeyZLVNSTNDYDTSQM-UHFFFAOYSA-N
XLogP3.16
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate (CID 118095275) is methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate is COC(=O)c1ccn(C)c1C(Nc1cc(C)c(=O)n(C)c1)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate?
The InChIKey is ZLVNSTNDYDTSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13-11-16(12-25(3)20(13)26)23-18(14-5-7-15(22)8-6-14)19-17(21(27)28-4)9-10-24(19)2/h5-12,18,23H,1-4H3.
What are the key properties of methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate?
methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1,5-dimethyl-6-oxo-3-pyridinyl)amino]-(4-fluorophenyl)methyl]-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 118095275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).