2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C23H32FN5O4 — CID 138595396

About 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595396) has the molecular formula C23H32FN5O4 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 138595396
• Molecular Formula: C23H32FN5O4
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.24
• IUPAC Name: 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CC[C@H](F)C2)CC[C@H]1C
• InChI: InChI=1S/C23H32FN5O4/c1-15-5-8-29(23(31)28-9-6-16(24)13-28)14-19(15)27(2)20-17-4-7-25-21(17)26-12-18(20)22(30)33-11-10-32-3/h4,7,12,15-16,19H,5-6,8-11,13-14H2,1-3H3,(H,25,26)/t15-,16+,19+/m1/s1
• InChIKey: VGUWWFIJKFCZAR-GJYPPUQNSA-N
• XLogP: 2.68
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595396) is 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CC[C@H](F)C2)CC[C@H]1C.

What is the InChIKey of 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is VGUWWFIJKFCZAR-GJYPPUQNSA-N. The full InChI is InChI=1S/C23H32FN5O4/c1-15-5-8-29(23(31)28-9-6-16(24)13-28)14-19(15)27(2)20-17-4-7-25-21(17)26-12-18(20)22(30)33-11-10-32-3/h4,7,12,15-16,19H,5-6,8-11,13-14H2,1-3H3,(H,25,26)/t15-,16+,19+/m1/s1.

What are the key properties of 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[[(3R,4R)-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).