4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C23H27Cl2N3O4 — CID 138517001

About 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138517001) has the molecular formula C23H27Cl2N3O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 138517001
• Molecular Formula: C23H27Cl2N3O4
• Molecular Weight: 480.39 g/mol
• Exact Mass: 479.14
• IUPAC Name: 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(Cl)cc1[C@H](C)Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1Cl
• InChI: InChI=1S/C23H27Cl2N3O4/c1-13(18-10-17(24)7-8-20(18)32-2)28-21-19(25)9-16(12-26-21)22(29)27-11-14-3-5-15(6-4-14)23(30)31/h7-10,12-15H,3-6,11H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t13-,14?,15?/m0/s1
• InChIKey: SCPVZPVSRQHUDB-NFOMZHRRSA-N
• XLogP: 5.19
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138517001) is 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(Cl)cc1[C@H](C)Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1Cl.

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

The InChIKey is SCPVZPVSRQHUDB-NFOMZHRRSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4/c1-13(18-10-17(24)7-8-20(18)32-2)28-21-19(25)9-16(12-26-21)22(29)27-11-14-3-5-15(6-4-14)23(30)31/h7-10,12-15H,3-6,11H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t13-,14?,15?/m0/s1.

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

4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 480.39 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138517001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).