1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea

C20H26FN5O — CID 44611875

IUPAC1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)nc2)nc1
InChIInChI=1S/C20H26FN5O/c21-19-9-6-16(14-24-19)18-8-7-17(15-23-18)25-20(27)22-10-2-5-13-26-11-3-1-4-12-26/h6-9,14-15H,1-5,10-13H2,(H2,22,25,27)
InChIKeyDFBQTBNRGSIKHN-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.67
Rot. Bonds7

About 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea

1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea (PubChem CID 44611875) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea
PubChem CID44611875
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)nc2)nc1
InChIInChI=1S/C20H26FN5O/c21-19-9-6-16(14-24-19)18-8-7-17(15-23-18)25-20(27)22-10-2-5-13-26-11-3-1-4-12-26/h6-9,14-15H,1-5,10-13H2,(H2,22,25,27)
InChIKeyDFBQTBNRGSIKHN-UHFFFAOYSA-N
XLogP3.67
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
The IUPAC name of 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea (CID 44611875) is 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea.
What is the SMILES notation for 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
The canonical SMILES for 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)nc2)nc1.
What is the InChIKey of 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
The InChIKey is DFBQTBNRGSIKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c21-19-9-6-16(14-24-19)18-8-7-17(15-23-18)25-20(27)22-10-2-5-13-26-11-3-1-4-12-26/h6-9,14-15H,1-5,10-13H2,(H2,22,25,27).
What are the key properties of 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea?
1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea has a molecular weight of 371.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]-3-(4-piperidin-1-ylbutyl)urea is sourced from PubChem (CID 44611875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).