2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid

C24H25F3N4O3 — CID 137045898

IUPAC2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid
SMILESNc1nnc(-c2ccccc2O)cc1C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C2HF3O2/c23-22-19(14-20(24-25-22)18-8-4-5-9-21(18)27)17-10-12-26(13-11-17)15-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-9,14,17,27H,10-13,15H2,(H2,23,25);(H,6,7)
InChIKeyQECNIJYUBZNWBC-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.44
Rot. Bonds4

About 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid

2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 137045898) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid
PubChem CID137045898
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid
SMILESNc1nnc(-c2ccccc2O)cc1C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C2HF3O2/c23-22-19(14-20(24-25-22)18-8-4-5-9-21(18)27)17-10-12-26(13-11-17)15-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-9,14,17,27H,10-13,15H2,(H2,23,25);(H,6,7)
InChIKeyQECNIJYUBZNWBC-UHFFFAOYSA-N
XLogP4.44
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2-(6-amino-5-piperidin-4-ylpyridazin-3-yl)phenol;2,2,2-trifluoroacetic acid;dihydrochloride
CID 174057899
4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-1-carboxylic acid
CID 137045885
2-[5-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-aminopyridazin-3-yl]phenol
CID 137029430
4-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
CID 91410212
6-(2-hydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]pyridazine-3-carboxamide
CID 155402904
4-[[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]methyl]piperazine-1-carboxamide
CID 155404752
6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155828035
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
2-[6-amino-5-[4-[[4-(3-hydroxypropyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 146522870
benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate
CID 170625891
tert-butyl N-[3-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 155390943
2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 177309439

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid (CID 137045898) is 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid is Nc1nnc(-c2ccccc2O)cc1C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is QECNIJYUBZNWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C2HF3O2/c23-22-19(14-20(24-25-22)18-8-4-5-9-21(18)27)17-10-12-26(13-11-17)15-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-9,14,17,27H,10-13,15H2,(H2,23,25);(H,6,7).
What are the key properties of 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid?
2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137045898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).