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

C28H23FN4O4 — CID 71506022

IUPACmethyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIInChI=1S/C28H23FN4O4/c1-37-28(36)20-6-2-5-18(12-20)26(34)32-22-7-3-4-17(13-22)23-14-19(8-9-21(23)15-30)27(35)33-25-10-11-31-16-24(25)29/h2-14,16H,15,30H2,1H3,(H,32,34)(H,31,33,35)
InChIKeyROAVOZWBNOHHKE-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.64
Rot. Bonds7

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

methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate (PubChem CID 71506022) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
PubChem CID71506022
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Namemethyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIInChI=1S/C28H23FN4O4/c1-37-28(36)20-6-2-5-18(12-20)26(34)32-22-7-3-4-17(13-22)23-14-19(8-9-21(23)15-30)27(35)33-25-10-11-31-16-24(25)29/h2-14,16H,15,30H2,1H3,(H,32,34)(H,31,33,35)
InChIKeyROAVOZWBNOHHKE-UHFFFAOYSA-N
XLogP4.64
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate (CID 71506022) is methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1.
What is the InChIKey of methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate?
The InChIKey is ROAVOZWBNOHHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4/c1-37-28(36)20-6-2-5-18(12-20)26(34)32-22-7-3-4-17(13-22)23-14-19(8-9-21(23)15-30)27(35)33-25-10-11-31-16-24(25)29/h2-14,16H,15,30H2,1H3,(H,32,34)(H,31,33,35).
What are the key properties of methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate?
methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate has a molecular weight of 498.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 71506022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).