2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one

C22H26FN3O2 — CID 16671396

IUPAC2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(C1CCCCC1)N1CCC[C@H]1Cn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C22H26FN3O2/c23-18-10-8-16(9-11-18)20-12-13-21(27)26(24-20)15-19-7-4-14-25(19)22(28)17-5-2-1-3-6-17/h8-13,17,19H,1-7,14-15H2/t19-/m0/s1
InChIKeyOUTMOWUVMBOFDS-IBGZPJMESA-N
MW383.47 g/mol
LogP3.62
Rot. Bonds4

About 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one

2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 16671396) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID16671396
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(C1CCCCC1)N1CCC[C@H]1Cn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C22H26FN3O2/c23-18-10-8-16(9-11-18)20-12-13-21(27)26(24-20)15-19-7-4-14-25(19)22(28)17-5-2-1-3-6-17/h8-13,17,19H,1-7,14-15H2/t19-/m0/s1
InChIKeyOUTMOWUVMBOFDS-IBGZPJMESA-N
XLogP3.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (CID 16671396) is 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is O=C(C1CCCCC1)N1CCC[C@H]1Cn1nc(-c2ccc(F)cc2)ccc1=O.
What is the InChIKey of 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is OUTMOWUVMBOFDS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-18-10-8-16(9-11-18)20-12-13-21(27)26(24-20)15-19-7-4-14-25(19)22(28)17-5-2-1-3-6-17/h8-13,17,19H,1-7,14-15H2/t19-/m0/s1.
What are the key properties of 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 383.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 16671396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).