methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

C21H18FN3O3 — CID 72546278

IUPACmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)15-4-2-3-13(9-15)17-10-14(5-6-16(17)11-23)20(26)25-19-7-8-24-12-18(19)22/h2-10,12H,11,23H2,1H3,(H,24,25,26)
InChIKeyQZXGEBGSZFKWLS-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 72546278) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID72546278
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Namemethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
InChIInChI=1S/C21H18FN3O3/c1-28-21(27)15-4-2-3-13(9-15)17-10-14(5-6-16(17)11-23)20(26)25-19-7-8-24-12-18(19)22/h2-10,12H,11,23H2,1H3,(H,24,25,26)
InChIKeyQZXGEBGSZFKWLS-UHFFFAOYSA-N
XLogP3.39
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 72546278) is methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is COC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1.
What is the InChIKey of methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is QZXGEBGSZFKWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-28-21(27)15-4-2-3-13(9-15)17-10-14(5-6-16(17)11-23)20(26)25-19-7-8-24-12-18(19)22/h2-10,12H,11,23H2,1H3,(H,24,25,26).
What are the key properties of methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 379.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 72546278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).