1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C26H33FN4O4 — CID 69383876

IUPAC1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCCC1C(=O)NCc1cccnc1
InChIInChI=1S/C26H33FN4O4/c27-22-11-9-20(10-12-22)18-35-19-24(32)29-14-3-1-2-8-25(33)31-15-5-7-23(31)26(34)30-17-21-6-4-13-28-16-21/h4,6,9-13,16,23H,1-3,5,7-8,14-15,17-19H2,(H,29,32)(H,30,34)
InChIKeyLWMKTZTXNCXGEC-UHFFFAOYSA-N
MW484.57 g/mol
LogP2.72
Rot. Bonds13

About 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 69383876) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID69383876
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCCC1C(=O)NCc1cccnc1
InChIInChI=1S/C26H33FN4O4/c27-22-11-9-20(10-12-22)18-35-19-24(32)29-14-3-1-2-8-25(33)31-15-5-7-23(31)26(34)30-17-21-6-4-13-28-16-21/h4,6,9-13,16,23H,1-3,5,7-8,14-15,17-19H2,(H,29,32)(H,30,34)
InChIKeyLWMKTZTXNCXGEC-UHFFFAOYSA-N
XLogP2.72
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 69383876) is 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(COCc1ccc(F)cc1)NCCCCCC(=O)N1CCCC1C(=O)NCc1cccnc1.
What is the InChIKey of 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is LWMKTZTXNCXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c27-22-11-9-20(10-12-22)18-35-19-24(32)29-14-3-1-2-8-25(33)31-15-5-7-23(31)26(34)30-17-21-6-4-13-28-16-21/h4,6,9-13,16,23H,1-3,5,7-8,14-15,17-19H2,(H,29,32)(H,30,34).
What are the key properties of 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 2.72, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 69383876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).