3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate

C27H27F2N3O4 — CID 166658086

IUPAC3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1NCc1cc(-c2ccnc(CN)c2F)c2occc2c1F
InChIInChI=1S/C27H27F2N3O4/c1-34-10-4-11-35-24(33)14-17-5-2-3-6-22(17)32-16-18-13-21(27-20(25(18)28)8-12-36-27)19-7-9-31-23(15-30)26(19)29/h2-3,5-9,12-13,32H,4,10-11,14-16,30H2,1H3
InChIKeyUUWKJIAWBXWXLM-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.97
Rot. Bonds11

About 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate

3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate (PubChem CID 166658086) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate.

Molecular Properties

Compound Name3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate
PubChem CID166658086
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate
SMILESCOCCCOC(=O)Cc1ccccc1NCc1cc(-c2ccnc(CN)c2F)c2occc2c1F
InChIInChI=1S/C27H27F2N3O4/c1-34-10-4-11-35-24(33)14-17-5-2-3-6-22(17)32-16-18-13-21(27-20(25(18)28)8-12-36-27)19-7-9-31-23(15-30)26(19)29/h2-3,5-9,12-13,32H,4,10-11,14-16,30H2,1H3
InChIKeyUUWKJIAWBXWXLM-UHFFFAOYSA-N
XLogP4.97
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate?
The IUPAC name of 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate (CID 166658086) is 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate.
What is the SMILES notation for 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate?
The canonical SMILES for 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate is COCCCOC(=O)Cc1ccccc1NCc1cc(-c2ccnc(CN)c2F)c2occc2c1F.
What is the InChIKey of 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate?
The InChIKey is UUWKJIAWBXWXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-34-10-4-11-35-24(33)14-17-5-2-3-6-22(17)32-16-18-13-21(27-20(25(18)28)8-12-36-27)19-7-9-31-23(15-30)26(19)29/h2-3,5-9,12-13,32H,4,10-11,14-16,30H2,1H3.
What are the key properties of 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate?
3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate has a molecular weight of 495.53 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methylamino]phenyl]acetate is sourced from PubChem (CID 166658086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).