4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H31BrClN3O5 — CID 138505093

About 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138505093) has the molecular formula C25H31BrClN3O5 and a molecular weight of 568.90 g/mol. Its IUPAC name is 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 138505093
• Molecular Formula: C25H31BrClN3O5
• Molecular Weight: 568.90 g/mol
• Exact Mass: 567.11
• IUPAC Name: 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(Br)cc1C(Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1Cl)C(C)(C)O
• InChI: InChI=1S/C25H31BrClN3O5/c1-25(2,34)21(18-11-17(26)8-9-20(18)35-3)30-22-19(27)10-16(13-28-22)23(31)29-12-14-4-6-15(7-5-14)24(32)33/h8-11,13-15,21,34H,4-7,12H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)
• InChIKey: QJFQGNOYURGHLI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 120.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.90
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138505093) is 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(Br)cc1C(Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1Cl)C(C)(C)O.

What is the InChIKey of 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is QJFQGNOYURGHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O5/c1-25(2,34)21(18-11-17(26)8-9-20(18)35-3)30-22-19(27)10-16(13-28-22)23(31)29-12-14-4-6-15(7-5-14)24(32)33/h8-11,13-15,21,34H,4-7,12H2,1-3H3,(H,28,30)(H,29,31)(H,32,33).

What are the key properties of 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 568.90 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[[1-(5-bromo-2-methoxyphenyl)-2-hydroxy-2-methylpropyl]amino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138505093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).