2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol

C21H22F3N5O — CID 166518666

IUPAC2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
SMILESCc1ccc2c(N[C@@H]3CCCN(C)C3)nnc(-c3ccc(C(F)(F)F)cc3O)c2n1
InChIInChI=1S/C21H22F3N5O/c1-12-5-7-16-18(25-12)19(15-8-6-13(10-17(15)30)21(22,23)24)27-28-20(16)26-14-4-3-9-29(2)11-14/h5-8,10,14,30H,3-4,9,11H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyZEEAVWJFFFKRAB-CQSZACIVSA-N
MW417.44 g/mol
LogP4.23
Rot. Bonds3

About 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol

2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol (PubChem CID 166518666) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
PubChem CID166518666
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol
SMILESCc1ccc2c(N[C@@H]3CCCN(C)C3)nnc(-c3ccc(C(F)(F)F)cc3O)c2n1
InChIInChI=1S/C21H22F3N5O/c1-12-5-7-16-18(25-12)19(15-8-6-13(10-17(15)30)21(22,23)24)27-28-20(16)26-14-4-3-9-29(2)11-14/h5-8,10,14,30H,3-4,9,11H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyZEEAVWJFFFKRAB-CQSZACIVSA-N
XLogP4.23
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol (CID 166518666) is 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol is Cc1ccc2c(N[C@@H]3CCCN(C)C3)nnc(-c3ccc(C(F)(F)F)cc3O)c2n1.
What is the InChIKey of 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ZEEAVWJFFFKRAB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-12-5-7-16-18(25-12)19(15-8-6-13(10-17(15)30)21(22,23)24)27-28-20(16)26-14-4-3-9-29(2)11-14/h5-8,10,14,30H,3-4,9,11H2,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol?
2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol has a molecular weight of 417.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-8-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166518666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).