acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C28H34F2N4O3 — CID 168947350

About acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 168947350) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 168947350
• Molecular Formula: C28H34F2N4O3
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.26
• IUPAC Name: acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CC(=O)O.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCCC2)c2cc(C#N)cnc21
• InChI: InChI=1S/C26H30F2N4O.C2H4O2/c1-31-22(11-7-5-3-2-4-6-10-19-15-26(27,28)16-19)23(25(33)32-12-8-9-13-32)21-14-20(17-29)18-30-24(21)31;1-2(3)4/h14,18-19H,2-5,7-9,11-13,15-16H2,1H3;1H3,(H,3,4)
• InChIKey: OSZZHDPWAYLWCG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 168947350) is acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is CC(=O)O.Cn1c(CCCCCCC#CC2CC(F)(F)C2)c(C(=O)N2CCCC2)c2cc(C#N)cnc21.

What is the InChIKey of acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is OSZZHDPWAYLWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O.C2H4O2/c1-31-22(11-7-5-3-2-4-6-10-19-15-26(27,28)16-19)23(25(33)32-12-8-9-13-32)21-14-20(17-29)18-30-24(21)31;1-2(3)4/h14,18-19H,2-5,7-9,11-13,15-16H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 512.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methyl-3-(pyrrolidine-1-carbonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 168947350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).