ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate

C22H24F3N5O3 — CID 178140257

IUPACethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2C#N)CN1C
InChIInChI=1S/C22H24F3N5O3/c1-4-33-21(32)17-8-6-14(11-30(17)3)27-20-16(10-26)12(2)19(28-29-20)15-7-5-13(9-18(15)31)22(23,24)25/h5,7,9,14,17,31H,4,6,8,11H2,1-3H3,(H,27,29)/t14-,17-/m1/s1
InChIKeyXPMMHLSKBQFVRJ-RHSMWYFYSA-N
MW463.46 g/mol
LogP3.49
Rot. Bonds5

About ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate

ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate (PubChem CID 178140257) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate
PubChem CID178140257
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Nameethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2C#N)CN1C
InChIInChI=1S/C22H24F3N5O3/c1-4-33-21(32)17-8-6-14(11-30(17)3)27-20-16(10-26)12(2)19(28-29-20)15-7-5-13(9-18(15)31)22(23,24)25/h5,7,9,14,17,31H,4,6,8,11H2,1-3H3,(H,27,29)/t14-,17-/m1/s1
InChIKeyXPMMHLSKBQFVRJ-RHSMWYFYSA-N
XLogP3.49
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140540
ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140959
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate
CID 178140702
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
5-[[6-[4-(difluoromethoxy)-2-hydroxyphenyl]-4-(hydroxymethyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140487
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140973

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate (CID 178140257) is ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate is CCOC(=O)[C@H]1CC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c(C)c2C#N)CN1C.
What is the InChIKey of ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate?
The InChIKey is XPMMHLSKBQFVRJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-4-33-21(32)17-8-6-14(11-30(17)3)27-20-16(10-26)12(2)19(28-29-20)15-7-5-13(9-18(15)31)22(23,24)25/h5,7,9,14,17,31H,4,6,8,11H2,1-3H3,(H,27,29)/t14-,17-/m1/s1.
What are the key properties of ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate?
ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate is sourced from PubChem (CID 178140257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).