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

C19H22F3N3O3 — CID 167201666

IUPAC5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOC[C@@H]1CCCN1c1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F
InChIInChI=1S/C19H22F3N3O3/c1-27-12-14-4-3-9-24(14)16-10-23-25(18(26)17(16)19(20,21)22)11-13-5-7-15(28-2)8-6-13/h5-8,10,14H,3-4,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyQYRGLWCXJCKJOJ-AWEZNQCLSA-N
MW397.40 g/mol
LogP2.93
Rot. Bonds6

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

5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 167201666) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID167201666
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCOC[C@@H]1CCCN1c1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F
InChIInChI=1S/C19H22F3N3O3/c1-27-12-14-4-3-9-24(14)16-10-23-25(18(26)17(16)19(20,21)22)11-13-5-7-15(28-2)8-6-13/h5-8,10,14H,3-4,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyQYRGLWCXJCKJOJ-AWEZNQCLSA-N
XLogP2.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 167201666) is 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is COC[C@@H]1CCCN1c1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F.
What is the InChIKey of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is QYRGLWCXJCKJOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-27-12-14-4-3-9-24(14)16-10-23-25(18(26)17(16)19(20,21)22)11-13-5-7-15(28-2)8-6-13/h5-8,10,14H,3-4,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 397.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 167201666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).