(4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C18H22FN7O2 — CID 58196742

About (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196742) has the molecular formula C18H22FN7O2 and a molecular weight of 387.42 g/mol. Its IUPAC name is (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 58196742
• Molecular Formula: C18H22FN7O2
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.18
• IUPAC Name: (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NCCOC)nc(N3CC[C@H](F)C3)nc12
• InChI: InChI=1S/C18H22FN7O2/c1-11-12(8-15(27)22-11)7-13-9-21-26-16(13)23-18(25-5-3-14(19)10-25)24-17(26)20-4-6-28-2/h7,9,14H,1,3-6,8,10H2,2H3,(H,22,27)(H,20,23,24)/b12-7+/t14-/m0/s1
• InChIKey: QHPXYJAWDRCILM-GMMCIKNFSA-N
• XLogP: 1.15
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196742) is (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NCCOC)nc(N3CC[C@H](F)C3)nc12.

What is the InChIKey of (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is QHPXYJAWDRCILM-GMMCIKNFSA-N. The full InChI is InChI=1S/C18H22FN7O2/c1-11-12(8-15(27)22-11)7-13-9-21-26-16(13)23-18(25-5-3-14(19)10-25)24-17(26)20-4-6-28-2/h7,9,14H,1,3-6,8,10H2,2H3,(H,22,27)(H,20,23,24)/b12-7+/t14-/m0/s1.

What are the key properties of (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 387.42 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).