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

C20H20F3N5O3 — CID 178140540

IUPAC(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CC[C@@H](C(=O)O)N(C)C2)c1C#N
InChIInChI=1S/C20H20F3N5O3/c1-10-14(8-24)18(25-12-4-6-15(19(30)31)28(2)9-12)27-26-17(10)13-5-3-11(7-16(13)29)20(21,22)23/h3,5,7,12,15,29H,4,6,9H2,1-2H3,(H,25,27)(H,30,31)/t12-,15+/m1/s1
InChIKeyNXTZSGZEUWWJKF-DOMZBBRYSA-N
MW435.41 g/mol
LogP3.01
Rot. Bonds4

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

(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid (PubChem CID 178140540) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
PubChem CID178140540
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CC[C@@H](C(=O)O)N(C)C2)c1C#N
InChIInChI=1S/C20H20F3N5O3/c1-10-14(8-24)18(25-12-4-6-15(19(30)31)28(2)9-12)27-26-17(10)13-5-3-11(7-16(13)29)20(21,22)23/h3,5,7,12,15,29H,4,6,9H2,1-2H3,(H,25,27)(H,30,31)/t12-,15+/m1/s1
InChIKeyNXTZSGZEUWWJKF-DOMZBBRYSA-N
XLogP3.01
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid 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
ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140959
5-[[6-[4-(difluoromethoxy)-2-hydroxyphenyl]-4-(hydroxymethyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140487
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
(2R,5R)-5-[[6-(4-ethyl-2-hydroxyphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140406
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
CID 174227768
methyl (2R,5S)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]methyl]-1-methylpiperidine-2-carboxylate
CID 178140702
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid (CID 178140540) is (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid is Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CC[C@@H](C(=O)O)N(C)C2)c1C#N.
What is the InChIKey of (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid?
The InChIKey is NXTZSGZEUWWJKF-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-10-14(8-24)18(25-12-4-6-15(19(30)31)28(2)9-12)27-26-17(10)13-5-3-11(7-16(13)29)20(21,22)23/h3,5,7,12,15,29H,4,6,9H2,1-2H3,(H,25,27)(H,30,31)/t12-,15+/m1/s1.
What are the key properties of (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid?
(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 178140540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).