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

C22H21F3N8O3 — CID 118979226

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

5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118979226) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 118979226
• Molecular Formula: C22H21F3N8O3
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.17
• IUPAC Name: 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3cnn(CC(F)F)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C22H21F3N8O3/c23-16-9-32(20(35)11-34)4-3-18(16)36-17-2-1-13(5-14(17)6-26)21-27-12-28-22(31-21)30-15-7-29-33(8-15)10-19(24)25/h1-2,5,7-8,12,16,18-19,34H,3-4,9-11H2,(H,27,28,30,31)/t16-,18+/m1/s1
• InChIKey: XFQGLEVRHJHNBR-AEFFLSMTSA-N
• XLogP: 1.93
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118979226) is 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc(Nc3cnn(CC(F)F)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

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

The InChIKey is XFQGLEVRHJHNBR-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H21F3N8O3/c23-16-9-32(20(35)11-34)4-3-18(16)36-17-2-1-13(5-14(17)6-26)21-27-12-28-22(31-21)30-15-7-29-33(8-15)10-19(24)25/h1-2,5,7-8,12,16,18-19,34H,3-4,9-11H2,(H,27,28,30,31)/t16-,18+/m1/s1.

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

5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 502.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).