5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile

C25H26FN9O2 — CID 145052526

About 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile

5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile (PubChem CID 145052526) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile
• PubChem CID: 145052526
• Molecular Formula: C25H26FN9O2
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.22
• IUPAC Name: 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile
• SMILES: CC(C)(C)n1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)n2)cn1
• InChI: InChI=1S/C25H26FN9O2/c1-25(2,3)35-13-18(12-31-35)32-24-30-15-29-23(33-24)16-4-5-20(17(10-16)11-28)37-21-7-9-34(14-19(21)26)22(36)6-8-27/h4-5,10,12-13,15,19,21H,6-7,9,14H2,1-3H3,(H,29,30,32,33)/t19-,21?/m1/s1
• InChIKey: WTDOVWBIRCFQNH-YMBRHYMPSA-N
• XLogP: 3.34
• TPSA: 145.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile (CID 145052526) is 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile is CC(C)(C)n1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)n2)cn1.

What is the InChIKey of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile?

The InChIKey is WTDOVWBIRCFQNH-YMBRHYMPSA-N. The full InChI is InChI=1S/C25H26FN9O2/c1-25(2,3)35-13-18(12-31-35)32-24-30-15-29-23(33-24)16-4-5-20(17(10-16)11-28)37-21-7-9-34(14-19(21)26)22(36)6-8-27/h4-5,10,12-13,15,19,21H,6-7,9,14H2,1-3H3,(H,29,30,32,33)/t19-,21?/m1/s1.

What are the key properties of 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile?

5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile has a molecular weight of 503.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 145052526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).