3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one

C33H33F2N7O — CID 164987744

About 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one

3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one (PubChem CID 164987744) has the molecular formula C33H33F2N7O and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
• PubChem CID: 164987744
• Molecular Formula: C33H33F2N7O
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
• SMILES: C=C(F)C(=O)Cc1ccc2c(-c3ccccc3CNc3nc(N4CCC(F)CC4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C33H33F2N7O/c1-20(2)28-19-38-42-31(28)39-33(41-14-11-25(35)12-15-41)40-32(42)37-18-24-6-4-5-7-26(24)30-27-9-8-22(17-29(43)21(3)34)16-23(27)10-13-36-30/h4-10,13,16,19-20,25H,3,11-12,14-15,17-18H2,1-2H3,(H,37,39,40)
• InChIKey: GKAWSFHPHCRWEW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The IUPAC name of 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one (CID 164987744) is 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one.

What is the SMILES notation for 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The canonical SMILES for 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one is C=C(F)C(=O)Cc1ccc2c(-c3ccccc3CNc3nc(N4CCC(F)CC4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

The InChIKey is GKAWSFHPHCRWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O/c1-20(2)28-19-38-42-31(28)39-33(41-14-11-25(35)12-15-41)40-32(42)37-18-24-6-4-5-7-26(24)30-27-9-8-22(17-29(43)21(3)34)16-23(27)10-13-36-30/h4-10,13,16,19-20,25H,3,11-12,14-15,17-18H2,1-2H3,(H,37,39,40).

What are the key properties of 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one?

3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one has a molecular weight of 581.67 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[1-[2-[[[2-(4-fluoropiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one is sourced from PubChem (CID 164987744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).