methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid

C20H19F3N4O6 — CID 166307341

About methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166307341) has the molecular formula C20H19F3N4O6 and a molecular weight of 468.39 g/mol. Its IUPAC name is methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 166307341
• Molecular Formula: C20H19F3N4O6
• Molecular Weight: 468.39 g/mol
• Exact Mass: 468.13
• IUPAC Name: methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cc2oc(C(=O)N3CC=C(c4nccn4C)CC3)cc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18N4O4.C2HF3O2/c1-21-8-5-19-16(21)11-3-6-22(7-4-11)17(23)15-9-12-14(26-15)10-13(20-12)18(24)25-2;3-2(4,5)1(6)7/h3,5,8-10,20H,4,6-7H2,1-2H3;(H,6,7)
• InChIKey: MYFJBUMBEBFALK-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.39
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 166307341) is methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc2oc(C(=O)N3CC=C(c4nccn4C)CC3)cc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is MYFJBUMBEBFALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4.C2HF3O2/c1-21-8-5-19-16(21)11-3-6-22(7-4-11)17(23)15-9-12-14(26-15)10-13(20-12)18(24)25-2;3-2(4,5)1(6)7/h3,5,8-10,20H,4,6-7H2,1-2H3;(H,6,7).

What are the key properties of methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid?

methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 468.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(1-methylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H-furo[3,2-b]pyrrole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166307341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).