2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one

C19H18F3N5O2 — CID 171830930

IUPAC2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C14H9F3N4O.C5H9NO/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;1-6-4-2-3-5(6)7/h1-6,22H,(H2,18,21);2-4H2,1H3
InChIKeyKBLSPCQQMZWCMW-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.24
Rot. Bonds1

About 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one

2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one (PubChem CID 171830930) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one
PubChem CID171830930
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C14H9F3N4O.C5H9NO/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;1-6-4-2-3-5(6)7/h1-6,22H,(H2,18,21);2-4H2,1H3
InChIKeyKBLSPCQQMZWCMW-UHFFFAOYSA-N
XLogP3.24
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;piperidin-2-one
CID 171830787
2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol
CID 171830854
1-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 175850048
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
CID 171830893
1-[2-phenyl-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 175849953
2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852785
2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane
CID 166456041
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171104130
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171104169
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
CID 174307424
2-(4-amino-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol
CID 167138135

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
The IUPAC name of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one (CID 171830930) is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one.
What is the SMILES notation for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
The canonical SMILES for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one is CN1CCCC1=O.Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.
What is the InChIKey of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
The InChIKey is KBLSPCQQMZWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O.C5H9NO/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;1-6-4-2-3-5(6)7/h1-6,22H,(H2,18,21);2-4H2,1H3.
What are the key properties of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one has a molecular weight of 405.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one is sourced from PubChem (CID 171830930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).