methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate

C20H24F3N5O3 — CID 178140782

IUPACmethyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2CN)CN1
InChIInChI=1S/C20H24F3N5O3/c1-10-14(8-24)18(26-12-4-6-15(25-9-12)19(30)31-2)28-27-17(10)13-5-3-11(7-16(13)29)20(21,22)23/h3,5,7,12,15,25,29H,4,6,8-9,24H2,1-2H3,(H,26,28)/t12-,15+/m1/s1
InChIKeyMZYNNVZDJIJSGG-DOMZBBRYSA-N
MW439.44 g/mol
LogP2.34
Rot. Bonds5

About methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate

methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate (PubChem CID 178140782) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
PubChem CID178140782
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Namemethyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2CN)CN1
InChIInChI=1S/C20H24F3N5O3/c1-10-14(8-24)18(26-12-4-6-15(25-9-12)19(30)31-2)28-27-17(10)13-5-3-11(7-16(13)29)20(21,22)23/h3,5,7,12,15,25,29H,4,6,8-9,24H2,1-2H3,(H,26,28)/t12-,15+/m1/s1
InChIKeyMZYNNVZDJIJSGG-DOMZBBRYSA-N
XLogP2.34
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140959
(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140973
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
(2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-N,N-dimethylpiperidine-2-carboxamide
CID 178140716
ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate
CID 178140257
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140540
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852420
formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide
CID 178140860
methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530377
methyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530381

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate (CID 178140782) is methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2CN)CN1.
What is the InChIKey of methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The InChIKey is MZYNNVZDJIJSGG-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-10-14(8-24)18(26-12-4-6-15(25-9-12)19(30)31-2)28-27-17(10)13-5-3-11(7-16(13)29)20(21,22)23/h3,5,7,12,15,25,29H,4,6,8-9,24H2,1-2H3,(H,26,28)/t12-,15+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 178140782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).