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

C19H23F3N4O — CID 155284554

IUPAC2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCCN1CCC[C@H]1CNc1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C19H23F3N4O/c1-3-26-8-4-5-14(26)11-23-17-7-6-15(24-25-17)18-12(2)9-13(10-16(18)27)19(20,21)22/h6-7,9-10,14,27H,3-5,8,11H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyPZVYFWJMSOOJBD-AWEZNQCLSA-N
MW380.41 g/mol
LogP4.07
Rot. Bonds5

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

2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284554) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284554
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCCN1CCC[C@H]1CNc1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1
InChIInChI=1S/C19H23F3N4O/c1-3-26-8-4-5-14(26)11-23-17-7-6-15(24-25-17)18-12(2)9-13(10-16(18)27)19(20,21)22/h6-7,9-10,14,27H,3-5,8,11H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyPZVYFWJMSOOJBD-AWEZNQCLSA-N
XLogP4.07
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284554) is 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is CCN1CCC[C@H]1CNc1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nn1.
What is the InChIKey of 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is PZVYFWJMSOOJBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-3-26-8-4-5-14(26)11-23-17-7-6-15(24-25-17)18-12(2)9-13(10-16(18)27)19(20,21)22/h6-7,9-10,14,27H,3-5,8,11H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 380.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).