2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile

C26H25FN8O3 — CID 118979609

About 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979609) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979609
• Molecular Formula: C26H25FN8O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc5cnn(C)c5c4)n3)cc2C#N)[C@@H](F)C1
• InChI: InChI=1S/C26H25FN8O3/c1-15(36)25(37)35-8-7-23(20(27)13-35)38-22-6-4-16(9-18(22)11-28)24-29-14-30-26(33-24)32-19-5-3-17-12-31-34(2)21(17)10-19/h3-6,9-10,12,14-15,20,23,36H,7-8,13H2,1-2H3,(H,29,30,32,33)/t15-,20-,23-/m0/s1
• InChIKey: GWPLDWSTEUIHCJ-RSDPBLMXSA-N
• XLogP: 2.74
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979609) is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc5cnn(C)c5c4)n3)cc2C#N)[C@@H](F)C1.

What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is GWPLDWSTEUIHCJ-RSDPBLMXSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-15(36)25(37)35-8-7-23(20(27)13-35)38-22-6-4-16(9-18(22)11-28)24-29-14-30-26(33-24)32-19-5-3-17-12-31-34(2)21(17)10-19/h3-6,9-10,12,14-15,20,23,36H,7-8,13H2,1-2H3,(H,29,30,32,33)/t15-,20-,23-/m0/s1.

What are the key properties of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 516.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(1-methylindazol-6-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).