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

C26H28FN7O4 — CID 121247142

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247142) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121247142
• Molecular Formula: C26H28FN7O4
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccnc(C(C)(C)O)c4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C26H28FN7O4/c1-15(35)24(36)34-9-7-21(19(27)13-34)38-20-5-4-16(10-17(20)12-28)23-30-14-31-25(33-23)32-18-6-8-29-22(11-18)26(2,3)37/h4-6,8,10-11,14-15,19,21,35,37H,7,9,13H2,1-3H3,(H,29,30,31,32,33)/t15-,19+,21-/m0/s1
• InChIKey: CWMORBXFKYDNLH-DLVCFXQMSA-N
• XLogP: 2.47
• TPSA: 157.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.47
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-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247142) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccnc(C(C)(C)O)c4)n3)cc2C#N)[C@H](F)C1.

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

The InChIKey is CWMORBXFKYDNLH-DLVCFXQMSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-15(35)24(36)34-9-7-21(19(27)13-34)38-20-5-4-16(10-17(20)12-28)23-30-14-31-25(33-23)32-18-6-8-29-22(11-18)26(2,3)37/h4-6,8,10-11,14-15,19,21,35,37H,7,9,13H2,1-3H3,(H,29,30,31,32,33)/t15-,19+,21-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]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-[(2S)-2-hydroxypropanoyl]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 521.55 g/mol, XLogP of 2.47, 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-[(2S)-2-hydroxypropanoyl]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 121247142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).