ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate

C21H27Cl2N5O6S — CID 131730326

About ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate

ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate (PubChem CID 131730326) has the molecular formula C21H27Cl2N5O6S and a molecular weight of 548.45 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate
• PubChem CID: 131730326
• Molecular Formula: C21H27Cl2N5O6S
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.11
• IUPAC Name: ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate
• SMILES: CCOC(=O)c1cc(N2CC[C@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](OC)C2)ncc1NS(C)(=O)=O
• InChI: InChI=1S/C21H27Cl2N5O6S/c1-5-34-21(30)12-8-16(24-9-14(12)27-35(4,31)32)28-7-6-13(15(10-28)33-3)26-20(29)19-18(23)17(22)11(2)25-19/h8-9,13,15,25,27H,5-7,10H2,1-4H3,(H,26,29)/t13-,15+/m0/s1
• InChIKey: BUODSXUSZHDNTA-DZGCQCFKSA-N
• XLogP: 2.60
• TPSA: 142.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate?

The IUPAC name of ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate (CID 131730326) is ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate.

What is the SMILES notation for ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate?

The canonical SMILES for ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate is CCOC(=O)c1cc(N2CC[C@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](OC)C2)ncc1NS(C)(=O)=O.

What is the InChIKey of ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate?

The InChIKey is BUODSXUSZHDNTA-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H27Cl2N5O6S/c1-5-34-21(30)12-8-16(24-9-14(12)27-35(4,31)32)28-7-6-13(15(10-28)33-3)26-20(29)19-18(23)17(22)11(2)25-19/h8-9,13,15,25,27H,5-7,10H2,1-4H3,(H,26,29)/t13-,15+/m0/s1.

What are the key properties of ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate?

ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate has a molecular weight of 548.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate is sourced from PubChem (CID 131730326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).