ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate

C30H33ClFN5O3 — CID 170606519

About ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate

ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate (PubChem CID 170606519) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate
• PubChem CID: 170606519
• Molecular Formula: C30H33ClFN5O3
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.23
• IUPAC Name: ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(N(C)C2CCCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(Cl)c(F)c3)C2)nc1
• InChI: InChI=1S/C30H33ClFN5O3/c1-5-40-29(39)19-8-13-26(33-16-19)35(4)21-7-6-14-36(17-21)28(38)24-11-12-25-27(34-24)30(2,3)18-37(25)20-9-10-22(31)23(32)15-20/h8-13,15-16,21H,5-7,14,17-18H2,1-4H3
• InChIKey: JYELAXVUKXGUMI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate (CID 170606519) is ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C)C2CCCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(Cl)c(F)c3)C2)nc1.

What is the InChIKey of ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate?

The InChIKey is JYELAXVUKXGUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-5-40-29(39)19-8-13-26(33-16-19)35(4)21-7-6-14-36(17-21)28(38)24-11-12-25-27(34-24)30(2,3)18-37(25)20-9-10-22(31)23(32)15-20/h8-13,15-16,21H,5-7,14,17-18H2,1-4H3.

What are the key properties of ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate?

ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate has a molecular weight of 566.08 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[1-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]piperidin-3-yl]-methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 170606519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).