[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

C₁₈H₂₃F₂N₇O₃ — CID 171144365

About [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (PubChem CID 171144365) has the molecular formula C₁₈H₂₃F₂N₇O₃ and a molecular weight of 423.42 g/mol. Its IUPAC name is [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
• PubChem CID: 171144365
• Molecular Formula: C₁₈H₂₃F₂N₇O₃
• Molecular Weight: 423.42 g/mol
• Exact Mass: 423.18
• IUPAC Name: [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
• SMILES: CCn1nccc1C(=O)N1CC(F)(F)CC1Cn1cc(C(=O)N2CCOCC2)nn1
• InChI: InChI=1S/C18H23F2N7O3/c1-2-27-15(3-4-21-27)17(29)26-12-18(19,20)9-13(26)10-25-11-14(22-23-25)16(28)24-5-7-30-8-6-24/h3-4,11,13H,2,5-10,12H2,1H3
• InChIKey: VNOLVOUEIXXADX-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 98.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.42
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?

The IUPAC name of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (CID 171144365) is [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.

What is the SMILES notation for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?

The canonical SMILES for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)N1CC(F)(F)CC1Cn1cc(C(=O)N2CCOCC2)nn1.

What is the InChIKey of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?

The InChIKey is VNOLVOUEIXXADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N7O3/c1-2-27-15(3-4-21-27)17(29)26-12-18(19,20)9-13(26)10-25-11-14(22-23-25)16(28)24-5-7-30-8-6-24/h3-4,11,13H,2,5-10,12H2,1H3.

What are the key properties of [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?

[4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 423.42 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-2-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 171144365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171144365 — identifiers, structure, computed properties (public domain)

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