2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol

C20H25F3N4O2 — CID 178140341

IUPAC2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(N[C@@H]2CC[C@@H](C(C)(C)O)NC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H25F3N4O2/c1-11-8-17(25-13-5-7-16(24-10-13)19(2,3)29)26-27-18(11)14-6-4-12(9-15(14)28)20(21,22)23/h4,6,8-9,13,16,24,28-29H,5,7,10H2,1-3H3,(H,25,26)/t13-,16+/m1/s1
InChIKeyLMTWGAOBXWYTHS-CJNGLKHVSA-N
MW410.44 g/mol
LogP3.48
Rot. Bonds4

About 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 178140341) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID178140341
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(N[C@@H]2CC[C@@H](C(C)(C)O)NC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H25F3N4O2/c1-11-8-17(25-13-5-7-16(24-10-13)19(2,3)29)26-27-18(11)14-6-4-12(9-15(14)28)20(21,22)23/h4,6,8-9,13,16,24,28-29H,5,7,10H2,1-3H3,(H,25,26)/t13-,16+/m1/s1
InChIKeyLMTWGAOBXWYTHS-CJNGLKHVSA-N
XLogP3.48
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-N,N-dimethylpiperidine-2-carboxamide
CID 178140716
(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140973
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
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-[[(2R)-2-hydroxypropyl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 156865338
tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
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
5-cyclopropyl-2-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 167138214
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 178140341) is 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(N[C@@H]2CC[C@@H](C(C)(C)O)NC2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is LMTWGAOBXWYTHS-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-11-8-17(25-13-5-7-16(24-10-13)19(2,3)29)26-27-18(11)14-6-4-12(9-15(14)28)20(21,22)23/h4,6,8-9,13,16,24,28-29H,5,7,10H2,1-3H3,(H,25,26)/t13-,16+/m1/s1.
What are the key properties of 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 410.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 178140341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).