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

C39H45Cl2F3N8O4 — CID 174057899

IUPAC2-[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
SMILESCl.Cl.Nc1nnc(-c2ccccc2O)cc1C1CCN(Cc2ccccc2)CC1.Nc1nnc(-c2ccccc2O)cc1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C15H18N4O.C2HF3O2.2ClH/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;16-15-12(10-5-7-17-8-6-10)9-13(18-19-15)11-3-1-2-4-14(11)20;3-2(4,5)1(6)7;;/h1-9,14,17,27H,10-13,15H2,(H2,23,25);1-4,9-10,17,20H,5-8H2,(H2,16,19);(H,6,7);2*1H
InChIKeyNAHUQYZVZXSOJS-UHFFFAOYSA-N
MW817.74 g/mol
LogP7.19
Rot. Bonds6

About 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

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 (PubChem CID 174057899) has the molecular formula C39H45Cl2F3N8O4 and a molecular weight of 817.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174057899
Molecular FormulaC39H45Cl2F3N8O4
Molecular Weight817.74 g/mol
Exact Mass816.29
IUPAC Name2-[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
SMILESCl.Cl.Nc1nnc(-c2ccccc2O)cc1C1CCN(Cc2ccccc2)CC1.Nc1nnc(-c2ccccc2O)cc1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C15H18N4O.C2HF3O2.2ClH/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;16-15-12(10-5-7-17-8-6-10)9-13(18-19-15)11-3-1-2-4-14(11)20;3-2(4,5)1(6)7;;/h1-9,14,17,27H,10-13,15H2,(H2,23,25);1-4,9-10,17,20H,5-8H2,(H2,16,19);(H,6,7);2*1H
InChIKeyNAHUQYZVZXSOJS-UHFFFAOYSA-N
XLogP7.19
TPSA196.63 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500817.74
LogP ≤ 57.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid
CID 137045898
4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-1-carboxylic acid
CID 137045885
6-(2-hydroxyphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]pyridazine-3-carboxamide
CID 155402904
2-[6-amino-5-[4-[[4-(pyrrolidin-3-ylamino)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 177309439
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
2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide
CID 164578458
N-(1-benzylpyrrolidin-3-yl)piperidine-4-carboxamide;dihydrochloride
CID 119831668
2-[6-amino-5-[(3R)-3,6-dimethylazepan-1-yl]pyridazin-3-yl]phenol;1-[(2-methyl-4-pyridinyl)methyl]piperazine
CID 170625421
1-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 137277893
4-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
CID 91410212
4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154890008
1-benzylpiperidin-4-amine;piperazine
CID 68641719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.Nc1nnc(-c2ccccc2O)cc1C1CCN(Cc2ccccc2)CC1.Nc1nnc(-c2ccccc2O)cc1C1CCNCC1.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-(6-amino-5-piperidin-4-ylpyridazin-3-yl)phenol;2,2,2-trifluoroacetic acid;dihydrochloride?
The InChIKey is NAHUQYZVZXSOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C15H18N4O.C2HF3O2.2ClH/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;16-15-12(10-5-7-17-8-6-10)9-13(18-19-15)11-3-1-2-4-14(11)20;3-2(4,5)1(6)7;;/h1-9,14,17,27H,10-13,15H2,(H2,23,25);1-4,9-10,17,20H,5-8H2,(H2,16,19);(H,6,7);2*1H.
What are the key properties of 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?
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 has a molecular weight of 817.74 g/mol, XLogP of 7.19, 6 rotatable bonds, 6 hydrogen bond donors, and 11 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-(6-amino-5-piperidin-4-ylpyridazin-3-yl)phenol;2,2,2-trifluoroacetic acid;dihydrochloride is sourced from PubChem (CID 174057899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).