1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone

C22H26F3N5O3 — CID 171838068

IUPAC1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(N[C@@H]2CCCN(CC(=O)N3CC(O)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H26F3N5O3/c1-13-7-19(27-28-21(13)17-5-4-14(8-18(17)32)22(23,24)25)26-15-3-2-6-29(9-15)12-20(33)30-10-16(31)11-30/h4-5,7-8,15-16,31-32H,2-3,6,9-12H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyMZKSMOKPNLNXID-OAHLLOKOSA-N
MW465.48 g/mol
LogP2.26
Rot. Bonds5

About 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone

1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone (PubChem CID 171838068) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
PubChem CID171838068
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(N[C@@H]2CCCN(CC(=O)N3CC(O)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H26F3N5O3/c1-13-7-19(27-28-21(13)17-5-4-14(8-18(17)32)22(23,24)25)26-15-3-2-6-29(9-15)12-20(33)30-10-16(31)11-30/h4-5,7-8,15-16,31-32H,2-3,6,9-12H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyMZKSMOKPNLNXID-OAHLLOKOSA-N
XLogP2.26
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
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
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
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
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
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838004
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 171837838
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-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032
tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate
CID 171837833

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 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) is 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone is Cc1cc(N[C@@H]2CCCN(CC(=O)N3CC(O)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is MZKSMOKPNLNXID-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13-7-19(27-28-21(13)17-5-4-14(8-18(17)32)22(23,24)25)26-15-3-2-6-29(9-15)12-20(33)30-10-16(31)11-30/h4-5,7-8,15-16,31-32H,2-3,6,9-12H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone?
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 465.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171838068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).