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

C21H20FN7O3S — CID 118979419

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979419) has the molecular formula C21H20FN7O3S and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)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-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979419
• Molecular Formula: C21H20FN7O3S
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.13
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: Cc1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(C#N)c2)n1
• InChI: InChI=1S/C21H20FN7O3S/c1-12-20(33-11-26-12)28-21-25-10-24-19(27-21)13-2-3-16(14(6-13)7-23)32-17-4-5-29(8-15(17)22)18(31)9-30/h2-3,6,10-11,15,17,30H,4-5,8-9H2,1H3,(H,24,25,27,28)/t15-,17+/m1/s1
• InChIKey: DBRHWHXJDUTFKP-WBVHZDCISA-N
• XLogP: 2.23
• TPSA: 137.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
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-[(4-methyl-1,3-thiazol-5-yl)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-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979419) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)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-[(4-methyl-1,3-thiazol-5-yl)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-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is Cc1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(C#N)c2)n1.

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

The InChIKey is DBRHWHXJDUTFKP-WBVHZDCISA-N. The full InChI is InChI=1S/C21H20FN7O3S/c1-12-20(33-11-26-12)28-21-25-10-24-19(27-21)13-2-3-16(14(6-13)7-23)32-17-4-5-29(8-15(17)22)18(31)9-30/h2-3,6,10-11,15,17,30H,4-5,8-9H2,1H3,(H,24,25,27,28)/t15-,17+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 469.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 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-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).