3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one

C17H21FN4O — CID 166243861

IUPAC3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one
SMILESCC(N[C@@H]1CNCC[C@@H]1c1ccc(F)cc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C17H21FN4O/c1-11(15-6-7-17(23)22-21-15)20-16-10-19-9-8-14(16)12-2-4-13(18)5-3-12/h2-7,11,14,16,19-20H,8-10H2,1H3,(H,22,23)/t11?,14-,16-/m1/s1
InChIKeyQATMDCMPODGMIN-PXFYRTPJSA-N
MW316.38 g/mol
LogP1.71
Rot. Bonds4

About 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one

3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one (PubChem CID 166243861) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one
PubChem CID166243861
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one
SMILESCC(N[C@@H]1CNCC[C@@H]1c1ccc(F)cc1)c1ccc(=O)[nH]n1
InChIInChI=1S/C17H21FN4O/c1-11(15-6-7-17(23)22-21-15)20-16-10-19-9-8-14(16)12-2-4-13(18)5-3-12/h2-7,11,14,16,19-20H,8-10H2,1H3,(H,22,23)/t11?,14-,16-/m1/s1
InChIKeyQATMDCMPODGMIN-PXFYRTPJSA-N
XLogP1.71
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one (CID 166243861) is 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one is CC(N[C@@H]1CNCC[C@@H]1c1ccc(F)cc1)c1ccc(=O)[nH]n1.
What is the InChIKey of 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one?
The InChIKey is QATMDCMPODGMIN-PXFYRTPJSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11(15-6-7-17(23)22-21-15)20-16-10-19-9-8-14(16)12-2-4-13(18)5-3-12/h2-7,11,14,16,19-20H,8-10H2,1H3,(H,22,23)/t11?,14-,16-/m1/s1.
What are the key properties of 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one?
3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one has a molecular weight of 316.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]amino]ethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 166243861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).