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

C27H33ClN4O4 — CID 138517164

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

4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138517164) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 138517164
• Molecular Formula: C27H33ClN4O4
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(C#N)cc1[C@@H](Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1Cl)C(C)(C)C
• InChI: InChI=1S/C27H33ClN4O4/c1-27(2,3)23(20-11-17(13-29)7-10-22(20)36-4)32-24-21(28)12-19(15-30-24)25(33)31-14-16-5-8-18(9-6-16)26(34)35/h7,10-12,15-16,18,23H,5-6,8-9,14H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t16?,18?,23-/m1/s1
• InChIKey: HFUNBPSCUVSACT-OGRDWSCISA-N
• XLogP: 5.44
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138517164) is 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

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

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

The InChIKey is HFUNBPSCUVSACT-OGRDWSCISA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-27(2,3)23(20-11-17(13-29)7-10-22(20)36-4)32-24-21(28)12-19(15-30-24)25(33)31-14-16-5-8-18(9-6-16)26(34)35/h7,10-12,15-16,18,23H,5-6,8-9,14H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t16?,18?,23-/m1/s1.

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

4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 513.04 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138517164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).