1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C36H40F2N6O2 — CID 91419609

About 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 91419609) has the molecular formula C36H40F2N6O2 and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 91419609
• Molecular Formula: C36H40F2N6O2
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.32
• IUPAC Name: 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCC1c1ncc(C#Cc2ccc3cc(-c4cnc(C5CC(F)(F)CN5C(=O)CC(C)C)[nH]4)ccc3c2)[nH]1
• InChI: InChI=1S/C36H40F2N6O2/c1-22(2)14-32(45)43-13-5-6-30(43)34-39-19-28(41-34)12-8-24-7-9-26-17-27(11-10-25(26)16-24)29-20-40-35(42-29)31-18-36(37,38)21-44(31)33(46)15-23(3)4/h7,9-11,16-17,19-20,22-23,30-31H,5-6,13-15,18,21H2,1-4H3,(H,39,41)(H,40,42)
• InChIKey: FUCXBPZQMRUDIF-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 91419609) is 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC1c1ncc(C#Cc2ccc3cc(-c4cnc(C5CC(F)(F)CN5C(=O)CC(C)C)[nH]4)ccc3c2)[nH]1.

What is the InChIKey of 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is FUCXBPZQMRUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N6O2/c1-22(2)14-32(45)43-13-5-6-30(43)34-39-19-28(41-34)12-8-24-7-9-26-17-27(11-10-25(26)16-24)29-20-40-35(42-29)31-18-36(37,38)21-44(31)33(46)15-23(3)4/h7,9-11,16-17,19-20,22-23,30-31H,5-6,13-15,18,21H2,1-4H3,(H,39,41)(H,40,42).

What are the key properties of 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 626.75 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 91419609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).