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

C22H23FN8O4 — CID 118980270

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980270) has the molecular formula C22H23FN8O4 and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[1-(2-hydroxyethyl)pyrazol-4-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-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118980270
• Molecular Formula: C22H23FN8O4
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3cnn(CCO)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C22H23FN8O4/c23-17-11-30(20(34)12-33)4-3-19(17)35-18-2-1-14(7-15(18)8-24)21-25-13-26-22(29-21)28-16-9-27-31(10-16)5-6-32/h1-2,7,9-10,13,17,19,32-33H,3-6,11-12H2,(H,25,26,28,29)/t17-,19+/m1/s1
• InChIKey: VFYVJNXWRBZRHQ-MJGOQNOKSA-N
• XLogP: 0.65
• TPSA: 162.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[1-(2-hydroxyethyl)pyrazol-4-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-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980270) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[1-(2-hydroxyethyl)pyrazol-4-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-[[1-(2-hydroxyethyl)pyrazol-4-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-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3cnn(CCO)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

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

The InChIKey is VFYVJNXWRBZRHQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23FN8O4/c23-17-11-30(20(34)12-33)4-3-19(17)35-18-2-1-14(7-15(18)8-24)21-25-13-26-22(29-21)28-16-9-27-31(10-16)5-6-32/h1-2,7,9-10,13,17,19,32-33H,3-6,11-12H2,(H,25,26,28,29)/t17-,19+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 482.48 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).