1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

C26H29ClN4O2S — CID 166716923

IUPAC1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1-c1nc(NSc2cccc(N3CCCC(C)(C(=O)O)C3)n2)ccc1Cl
InChIInChI=1S/C26H29ClN4O2S/c1-17(2)18-8-4-5-9-19(18)24-20(27)12-13-21(28-24)30-34-23-11-6-10-22(29-23)31-15-7-14-26(3,16-31)25(32)33/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyXDWRDLPPNZCISX-UHFFFAOYSA-N
MW497.06 g/mol
LogP6.73
Rot. Bonds7

About 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid

1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 166716923) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID166716923
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1-c1nc(NSc2cccc(N3CCCC(C)(C(=O)O)C3)n2)ccc1Cl
InChIInChI=1S/C26H29ClN4O2S/c1-17(2)18-8-4-5-9-19(18)24-20(27)12-13-21(28-24)30-34-23-11-6-10-22(29-23)31-15-7-14-26(3,16-31)25(32)33/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyXDWRDLPPNZCISX-UHFFFAOYSA-N
XLogP6.73
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid
CID 134345729
(3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 134345753
1-[6-[[5-chloro-6-(2-phenylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 155046808
(3R)-1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134328854
1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 134345726
1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 166716903
1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
CID 166716803
5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
CID 166716961
(3R)-1-[6-[[6-(2-cyclopropylphenyl)-5-methyl-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134306906
1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol
CID 166716844
1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134306615
1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfanylamino]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 166716849

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid (CID 166716923) is 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is CC(C)c1ccccc1-c1nc(NSc2cccc(N3CCCC(C)(C(=O)O)C3)n2)ccc1Cl.
What is the InChIKey of 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is XDWRDLPPNZCISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-17(2)18-8-4-5-9-19(18)24-20(27)12-13-21(28-24)30-34-23-11-6-10-22(29-23)31-15-7-14-26(3,16-31)25(32)33/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,28,30)(H,32,33).
What are the key properties of 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid?
1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 497.06 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166716923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).