2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C20H24F3N3O — CID 162188864

IUPAC2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCCN1CCC[C@H]1CCc1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C20H24F3N3O/c1-3-26-10-4-5-16(26)8-6-15-7-9-17(25-24-15)19-13(2)11-14(12-18(19)27)20(21,22)23/h7,9,11-12,16,27H,3-6,8,10H2,1-2H3/t16-/m0/s1
InChIKeyZQAIWMXJFBYVAV-INIZCTEOSA-N
MW379.43 g/mol
LogP4.59
Rot. Bonds5

About 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 162188864) has the molecular formula C20H24F3N3O and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID162188864
Molecular FormulaC20H24F3N3O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCCN1CCC[C@H]1CCc1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C20H24F3N3O/c1-3-26-10-4-5-16(26)8-6-15-7-9-17(25-24-15)19-13(2)11-14(12-18(19)27)20(21,22)23/h7,9,11-12,16,27H,3-6,8,10H2,1-2H3/t16-/m0/s1
InChIKeyZQAIWMXJFBYVAV-INIZCTEOSA-N
XLogP4.59
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 162188864) is 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is CCN1CCC[C@H]1CCc1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1.
What is the InChIKey of 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is ZQAIWMXJFBYVAV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-3-26-10-4-5-16(26)8-6-15-7-9-17(25-24-15)19-13(2)11-14(12-18(19)27)20(21,22)23/h7,9,11-12,16,27H,3-6,8,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 379.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 162188864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).