methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate

C20H23BrClN5O4 — CID 87505648

About methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate

methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate (PubChem CID 87505648) has the molecular formula C20H23BrClN5O4 and a molecular weight of 512.79 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate
• PubChem CID: 87505648
• Molecular Formula: C20H23BrClN5O4
• Molecular Weight: 512.79 g/mol
• Exact Mass: 511.06
• IUPAC Name: methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1cc(Cl)nc(N2CCC(NC(=O)c3cc(Br)c(C)[nH]3)CC2)c1
• InChI: InChI=1S/C20H23BrClN5O4/c1-11-14(21)9-15(24-11)20(30)25-13-3-5-27(6-4-13)17-8-12(7-16(22)26-17)19(29)23-10-18(28)31-2/h7-9,13,24H,3-6,10H2,1-2H3,(H,23,29)(H,25,30)
• InChIKey: AHACYGSUVRELIJ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.79
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate (CID 87505648) is methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cc(Cl)nc(N2CCC(NC(=O)c3cc(Br)c(C)[nH]3)CC2)c1.

What is the InChIKey of methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate?

The InChIKey is AHACYGSUVRELIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN5O4/c1-11-14(21)9-15(24-11)20(30)25-13-3-5-27(6-4-13)17-8-12(7-16(22)26-17)19(29)23-10-18(28)31-2/h7-9,13,24H,3-6,10H2,1-2H3,(H,23,29)(H,25,30).

What are the key properties of methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate?

methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate has a molecular weight of 512.79 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carbonyl]amino]acetate is sourced from PubChem (CID 87505648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).