1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one

C21H22F2N4O2 — CID 91281736

About 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one

1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one (PubChem CID 91281736) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one
• PubChem CID: 91281736
• Molecular Formula: C21H22F2N4O2
• Molecular Weight: 400.43 g/mol
• Exact Mass: 400.17
• IUPAC Name: 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one
• SMILES: C#CCc1cc(F)c(CC2CC(C(=O)CC)N(C(=O)Cn3cncn3)C2)c(F)c1
• InChI: InChI=1S/C21H22F2N4O2/c1-3-5-14-7-17(22)16(18(23)8-14)6-15-9-19(20(28)4-2)27(10-15)21(29)11-26-13-24-12-25-26/h1,7-8,12-13,15,19H,4-6,9-11H2,2H3
• InChIKey: UFPPHAILINMSSP-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one?

The IUPAC name of 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one (CID 91281736) is 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one is C#CCc1cc(F)c(CC2CC(C(=O)CC)N(C(=O)Cn3cncn3)C2)c(F)c1.

What is the InChIKey of 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one?

The InChIKey is UFPPHAILINMSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-3-5-14-7-17(22)16(18(23)8-14)6-15-9-19(20(28)4-2)27(10-15)21(29)11-26-13-24-12-25-26/h1,7-8,12-13,15,19H,4-6,9-11H2,2H3.

What are the key properties of 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one?

1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one has a molecular weight of 400.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 91281736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).