2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C19H23F3N4O2 — CID 155284686

IUPAC2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN(CCO)C2)nn1
InChIInChI=1S/C19H23F3N4O2/c1-12-9-13(19(20,21)22)10-16(28)18(12)15-4-5-17(25-24-15)23-14-3-2-6-26(11-14)7-8-27/h4-5,9-10,14,27-28H,2-3,6-8,11H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyPMWMWOJQUHUPKH-CQSZACIVSA-N
MW396.41 g/mol
LogP3.05
Rot. Bonds5

About 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284686) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284686
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN(CCO)C2)nn1
InChIInChI=1S/C19H23F3N4O2/c1-12-9-13(19(20,21)22)10-16(28)18(12)15-4-5-17(25-24-15)23-14-3-2-6-26(11-14)7-8-27/h4-5,9-10,14,27-28H,2-3,6-8,11H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyPMWMWOJQUHUPKH-CQSZACIVSA-N
XLogP3.05
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284686) is 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN(CCO)C2)nn1.
What is the InChIKey of 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is PMWMWOJQUHUPKH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-12-9-13(19(20,21)22)10-16(28)18(12)15-4-5-17(25-24-15)23-14-3-2-6-26(11-14)7-8-27/h4-5,9-10,14,27-28H,2-3,6-8,11H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 396.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).