2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride

C19H25ClF3N5O — CID 171837886

IUPAC2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
SMILESCc1cc(N[C@@H]2CCCN(CCN)C2)nnc1-c1ccc(C(F)(F)F)cc1O.Cl
InChIInChI=1S/C19H24F3N5O.ClH/c1-12-9-17(24-14-3-2-7-27(11-14)8-6-23)25-26-18(12)15-5-4-13(10-16(15)28)19(20,21)22;/h4-5,9-10,14,28H,2-3,6-8,11,23H2,1H3,(H,24,25);1H/t14-;/m1./s1
InChIKeyOQXXZKYJUGXIOZ-PFEQFJNWSA-N
MW431.89 g/mol
LogP3.43
Rot. Bonds5

About 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride

2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171837886) has the molecular formula C19H25ClF3N5O and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
PubChem CID171837886
Molecular FormulaC19H25ClF3N5O
Molecular Weight431.89 g/mol
Exact Mass431.17
IUPAC Name2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
SMILESCc1cc(N[C@@H]2CCCN(CCN)C2)nnc1-c1ccc(C(F)(F)F)cc1O.Cl
InChIInChI=1S/C19H24F3N5O.ClH/c1-12-9-17(24-14-3-2-7-27(11-14)8-6-23)25-26-18(12)15-5-4-13(10-16(15)28)19(20,21)22;/h4-5,9-10,14,28H,2-3,6-8,11,23H2,1H3,(H,24,25);1H/t14-;/m1./s1
InChIKeyOQXXZKYJUGXIOZ-PFEQFJNWSA-N
XLogP3.43
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
CID 171837881
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 171838076
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140824
2-methyl-6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-(trifluoromethyl)phenol
CID 170381964
2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride (CID 171837886) is 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride is Cc1cc(N[C@@H]2CCCN(CCN)C2)nnc1-c1ccc(C(F)(F)F)cc1O.Cl.
What is the InChIKey of 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is OQXXZKYJUGXIOZ-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H24F3N5O.ClH/c1-12-9-17(24-14-3-2-7-27(11-14)8-6-23)25-26-18(12)15-5-4-13(10-16(15)28)19(20,21)22;/h4-5,9-10,14,28H,2-3,6-8,11,23H2,1H3,(H,24,25);1H/t14-;/m1./s1.
What are the key properties of 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride?
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 431.89 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171837886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).