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

C24H22FN3O3 — CID 71134755

IUPACcyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CC2)c1
InChIInChI=1S/C24H22FN3O3/c25-21-13-27-9-8-22(21)28-23(29)17-6-7-19(12-26)20(11-17)16-2-1-3-18(10-16)24(30)31-14-15-4-5-15/h1-3,6-11,13,15H,4-5,12,14,26H2,(H,27,28,29)
InChIKeyAIFNSIBLMYXDPH-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.17
Rot. Bonds7

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

cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 71134755) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID71134755
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Namecyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CC2)c1
InChIInChI=1S/C24H22FN3O3/c25-21-13-27-9-8-22(21)28-23(29)17-6-7-19(12-26)20(11-17)16-2-1-3-18(10-16)24(30)31-14-15-4-5-15/h1-3,6-11,13,15H,4-5,12,14,26H2,(H,27,28,29)
InChIKeyAIFNSIBLMYXDPH-UHFFFAOYSA-N
XLogP4.17
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 71134755) is cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CC2)c1.
What is the InChIKey of cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is AIFNSIBLMYXDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-21-13-27-9-8-22(21)28-23(29)17-6-7-19(12-26)20(11-17)16-2-1-3-18(10-16)24(30)31-14-15-4-5-15/h1-3,6-11,13,15H,4-5,12,14,26H2,(H,27,28,29).
What are the key properties of cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 419.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 71134755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).