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

C24H25FN8O4 — CID 121249313

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121249313) has the molecular formula C24H25FN8O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121249313
• Molecular Formula: C24H25FN8O4
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4cnn(C5COC5)c4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C24H25FN8O4/c1-14(34)23(35)32-5-4-21(19(25)10-32)37-20-3-2-15(6-16(20)7-26)22-27-13-28-24(31-22)30-17-8-29-33(9-17)18-11-36-12-18/h2-3,6,8-9,13-14,18-19,21,34H,4-5,10-12H2,1H3,(H,27,28,30,31)/t14?,19-,21+/m1/s1
• InChIKey: MZKFOXRCMQMVAM-LBHBKLHLSA-N
• XLogP: 1.62
• TPSA: 151.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 121249313) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile is CC(O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4cnn(C5COC5)c4)n3)cc2C#N)[C@H](F)C1.

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

The InChIKey is MZKFOXRCMQMVAM-LBHBKLHLSA-N. The full InChI is InChI=1S/C24H25FN8O4/c1-14(34)23(35)32-5-4-21(19(25)10-32)37-20-3-2-15(6-16(20)7-26)22-27-13-28-24(31-22)30-17-8-29-33(9-17)18-11-36-12-18/h2-3,6,8-9,13-14,18-19,21,34H,4-5,10-12H2,1H3,(H,27,28,30,31)/t14?,19-,21+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 508.51 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121249313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).