methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C24H27ClN4O4 — CID 138505234

About methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 138505234) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• PubChem CID: 138505234
• Molecular Formula: C24H27ClN4O4
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.17
• IUPAC Name: methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(CNC(=O)c2cnc(N[C@@H](C)c3cc(C#N)ccc3O)c(Cl)c2)CC1
• InChI: InChI=1S/C24H27ClN4O4/c1-14(19-9-16(11-26)5-8-21(19)30)29-22-20(25)10-18(13-27-22)23(31)28-12-15-3-6-17(7-4-15)24(32)33-2/h5,8-10,13-15,17,30H,3-4,6-7,12H2,1-2H3,(H,27,29)(H,28,31)/t14-,15?,17?/m0/s1
• InChIKey: ADYATJZGZZIJQA-UQPPLGOBSA-N
• XLogP: 4.19
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 138505234) is methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cnc(N[C@@H](C)c3cc(C#N)ccc3O)c(Cl)c2)CC1.

What is the InChIKey of methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

The InChIKey is ADYATJZGZZIJQA-UQPPLGOBSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-14(19-9-16(11-26)5-8-21(19)30)29-22-20(25)10-18(13-27-22)23(31)28-12-15-3-6-17(7-4-15)24(32)33-2/h5,8-10,13-15,17,30H,3-4,6-7,12H2,1-2H3,(H,27,29)(H,28,31)/t14-,15?,17?/m0/s1.

What are the key properties of methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?

methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-hydroxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 138505234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).