5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

C18H20F3N3O3 — CID 166082719

IUPAC5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(N3CCC[C@H]3CO)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C18H20F3N3O3/c1-27-14-6-4-12(5-7-14)10-24-17(26)16(18(19,20)21)15(9-22-24)23-8-2-3-13(23)11-25/h4-7,9,13,25H,2-3,8,10-11H2,1H3/t13-/m0/s1
InChIKeyPIBLVSRKPVHNAD-ZDUSSCGKSA-N
MW383.37 g/mol
LogP2.28
Rot. Bonds5

About 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 166082719) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID166082719
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(N3CCC[C@H]3CO)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C18H20F3N3O3/c1-27-14-6-4-12(5-7-14)10-24-17(26)16(18(19,20)21)15(9-22-24)23-8-2-3-13(23)11-25/h4-7,9,13,25H,2-3,8,10-11H2,1H3/t13-/m0/s1
InChIKeyPIBLVSRKPVHNAD-ZDUSSCGKSA-N
XLogP2.28
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 166082719) is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is COc1ccc(Cn2ncc(N3CCC[C@H]3CO)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is PIBLVSRKPVHNAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-27-14-6-4-12(5-7-14)10-24-17(26)16(18(19,20)21)15(9-22-24)23-8-2-3-13(23)11-25/h4-7,9,13,25H,2-3,8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 383.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 166082719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).