2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride

C20H24ClF3N4O — CID 171837872

IUPAC2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1CCCN2[C@@H]1CCCNC1.Cl
InChIInChI=1S/C20H23F3N4O.ClH/c1-12-15-5-3-9-27(14-4-2-8-24-11-14)19(15)26-25-18(12)16-7-6-13(10-17(16)28)20(21,22)23;/h6-7,10,14,24,28H,2-5,8-9,11H2,1H3;1H/t14-;/m1./s1
InChIKeyOYGXTWOREMIXEI-PFEQFJNWSA-N
MW428.89 g/mol
LogP4.10
Rot. Bonds2

About 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride

2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171837872) has the molecular formula C20H24ClF3N4O and a molecular weight of 428.89 g/mol. Its IUPAC name is 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
PubChem CID171837872
Molecular FormulaC20H24ClF3N4O
Molecular Weight428.89 g/mol
Exact Mass428.16
IUPAC Name2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1CCCN2[C@@H]1CCCNC1.Cl
InChIInChI=1S/C20H23F3N4O.ClH/c1-12-15-5-3-9-27(14-4-2-8-24-11-14)19(15)26-25-18(12)16-7-6-13(10-17(16)28)20(21,22)23;/h6-7,10,14,24,28H,2-5,8-9,11H2,1H3;1H/t14-;/m1./s1
InChIKeyOYGXTWOREMIXEI-PFEQFJNWSA-N
XLogP4.10
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride (CID 171837872) is 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride is Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1CCCN2[C@@H]1CCCNC1.Cl.
What is the InChIKey of 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is OYGXTWOREMIXEI-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H23F3N4O.ClH/c1-12-15-5-3-9-27(14-4-2-8-24-11-14)19(15)26-25-18(12)16-7-6-13(10-17(16)28)20(21,22)23;/h6-7,10,14,24,28H,2-5,8-9,11H2,1H3;1H/t14-;/m1./s1.
What are the key properties of 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 428.89 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171837872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).