1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea

C19H22FN5O3 — CID 68988585

IUPAC1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea
SMILESCC(=O)N1CCCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nn3)c2)C1
InChIInChI=1S/C19H22FN5O3/c1-12-5-6-18(24-23-12)22-19(27)21-15-8-14(20)9-17(10-15)28-16-4-3-7-25(11-16)13(2)26/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H2,21,22,24,27)
InChIKeyBLTWYEIJIIXPLV-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.96
Rot. Bonds4

About 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea

1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea (PubChem CID 68988585) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea.

Molecular Properties

Compound Name1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea
PubChem CID68988585
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea
SMILESCC(=O)N1CCCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nn3)c2)C1
InChIInChI=1S/C19H22FN5O3/c1-12-5-6-18(24-23-12)22-19(27)21-15-8-14(20)9-17(10-15)28-16-4-3-7-25(11-16)13(2)26/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H2,21,22,24,27)
InChIKeyBLTWYEIJIIXPLV-UHFFFAOYSA-N
XLogP2.96
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea?
The IUPAC name of 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea (CID 68988585) is 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea.
What is the SMILES notation for 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea?
The canonical SMILES for 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea is CC(=O)N1CCCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nn3)c2)C1.
What is the InChIKey of 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea?
The InChIKey is BLTWYEIJIIXPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-12-5-6-18(24-23-12)22-19(27)21-15-8-14(20)9-17(10-15)28-16-4-3-7-25(11-16)13(2)26/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H2,21,22,24,27).
What are the key properties of 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea?
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea has a molecular weight of 387.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea is sourced from PubChem (CID 68988585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).