2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C21H21F3N4O — CID 171852662

IUPAC2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCCC(Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-8-2-3-13(12-28)9-18-17-11-25-7-6-15(17)20(27-26-18)16-5-4-14(10-19(16)29)21(22,23)24/h4-7,10-11,13,29H,2-3,8-9,12H2,1H3
InChIKeySOGHHUCOBQPLMT-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.30
Rot. Bonds3

About 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852662) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852662
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCCC(Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-8-2-3-13(12-28)9-18-17-11-25-7-6-15(17)20(27-26-18)16-5-4-14(10-19(16)29)21(22,23)24/h4-7,10-11,13,29H,2-3,8-9,12H2,1H3
InChIKeySOGHHUCOBQPLMT-UHFFFAOYSA-N
XLogP4.30
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852662) is 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCCC(Cc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)C1.
What is the InChIKey of 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SOGHHUCOBQPLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-28-8-2-3-13(12-28)9-18-17-11-25-7-6-15(17)20(27-26-18)16-5-4-14(10-19(16)29)21(22,23)24/h4-7,10-11,13,29H,2-3,8-9,12H2,1H3.
What are the key properties of 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 402.42 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpiperidin-3-yl)methyl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).