4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H29ClN4O5 — CID 138505219

About 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138505219) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 138505219
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COC[C@H](Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C#N)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C25H29ClN4O5/c1-34-14-21(20-10-19(26)7-8-22(20)35-2)30-23-17(11-27)9-18(13-28-23)24(31)29-12-15-3-5-16(6-4-15)25(32)33/h7-10,13,15-16,21H,3-6,12,14H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t15?,16?,21-/m0/s1
• InChIKey: DREFKQASNMHXSJ-BUNACBEFSA-N
• XLogP: 4.04
• TPSA: 133.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138505219) is 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COC[C@H](Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C#N)c1cc(Cl)ccc1OC.

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

The InChIKey is DREFKQASNMHXSJ-BUNACBEFSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-34-14-21(20-10-19(26)7-8-22(20)35-2)30-23-17(11-27)9-18(13-28-23)24(31)29-12-15-3-5-16(6-4-15)25(32)33/h7-10,13,15-16,21H,3-6,12,14H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)/t15?,16?,21-/m0/s1.

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

4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 500.98 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[[(1R)-1-(5-chloro-2-methoxyphenyl)-2-methoxyethyl]amino]-5-cyanopyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138505219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).