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

C21H22F3N5O3 — CID 178140959

IUPACethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2C#N)CN1
InChIInChI=1S/C21H22F3N5O3/c1-3-32-20(31)16-7-5-13(10-26-16)27-19-15(9-25)11(2)18(28-29-19)14-6-4-12(8-17(14)30)21(22,23)24/h4,6,8,13,16,26,30H,3,5,7,10H2,1-2H3,(H,27,29)/t13-,16+/m1/s1
InChIKeyCGUWDXJDMOKVFK-CJNGLKHVSA-N
MW449.43 g/mol
LogP3.14
Rot. Bonds5

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

ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate (PubChem CID 178140959) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
PubChem CID178140959
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Nameethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2C#N)CN1
InChIInChI=1S/C21H22F3N5O3/c1-3-32-20(31)16-7-5-13(10-26-16)27-19-15(9-25)11(2)18(28-29-19)14-6-4-12(8-17(14)30)21(22,23)24/h4,6,8,13,16,26,30H,3,5,7,10H2,1-2H3,(H,27,29)/t13-,16+/m1/s1
InChIKeyCGUWDXJDMOKVFK-CJNGLKHVSA-N
XLogP3.14
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate
CID 178140257
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140540
(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140973
(2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-N,N-dimethylpiperidine-2-carboxamide
CID 178140716
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
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
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
[(3R,5R)-5-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]piperidin-3-yl] formate
CID 171852356
formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide
CID 178140860
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
CID 177071243

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate (CID 178140959) is ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2C#N)CN1.
What is the InChIKey of ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
The InChIKey is CGUWDXJDMOKVFK-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-3-32-20(31)16-7-5-13(10-26-16)27-19-15(9-25)11(2)18(28-29-19)14-6-4-12(8-17(14)30)21(22,23)24/h4,6,8,13,16,26,30H,3,5,7,10H2,1-2H3,(H,27,29)/t13-,16+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate?
ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 178140959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).