2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

C25H26FN7O4 — CID 118979178

About 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979178) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979178
• Molecular Formula: C25H26FN7O4
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(C)(O)c1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)ccn1
• InChI: InChI=1S/C25H26FN7O4/c1-25(2,36)21-10-17(5-7-28-21)31-24-30-14-29-23(32-24)15-3-4-19(16(9-15)11-27)37-20-6-8-33(12-18(20)26)22(35)13-34/h3-5,7,9-10,14,18,20,34,36H,6,8,12-13H2,1-2H3,(H,28,29,30,31,32)/t18-,20+/m1/s1
• InChIKey: DFQJNFGZAMXNJM-QUCCMNQESA-N
• XLogP: 2.09
• TPSA: 157.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979178) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is CC(C)(O)c1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)ccn1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is DFQJNFGZAMXNJM-QUCCMNQESA-N. The full InChI is InChI=1S/C25H26FN7O4/c1-25(2,36)21-10-17(5-7-28-21)31-24-30-14-29-23(32-24)15-3-4-19(16(9-15)11-27)37-20-6-8-33(12-18(20)26)22(35)13-34/h3-5,7,9-10,14,18,20,34,36H,6,8,12-13H2,1-2H3,(H,28,29,30,31,32)/t18-,20+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 507.53 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).