2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C31H35FN8O5 — CID 118979889

About 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979889) has the molecular formula C31H35FN8O5 and a molecular weight of 618.67 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979889
• Molecular Formula: C31H35FN8O5
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.27
• IUPAC Name: 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H](O)CO)C[C@@H]1F
• InChI: InChI=1S/C31H35FN8O5/c32-25-15-40(30(43)26(42)16-41)8-7-28(25)45-27-6-1-20(13-21(27)14-33)29-34-19-35-31(37-29)36-22-2-4-23(5-3-22)38-9-11-39(12-10-38)24-17-44-18-24/h1-6,13,19,24-26,28,41-42H,7-12,15-18H2,(H,34,35,36,37)/t25-,26+,28-/m0/s1
• InChIKey: GKJOCWMFOAWFSA-REUBFRLUSA-N
• XLogP: 1.35
• TPSA: 160.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979889) is 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H](O)CO)C[C@@H]1F.

What is the InChIKey of 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is GKJOCWMFOAWFSA-REUBFRLUSA-N. The full InChI is InChI=1S/C31H35FN8O5/c32-25-15-40(30(43)26(42)16-41)8-7-28(25)45-27-6-1-20(13-21(27)14-33)29-34-19-35-31(37-29)36-22-2-4-23(5-3-22)38-9-11-39(12-10-38)24-17-44-18-24/h1-6,13,19,24-26,28,41-42H,7-12,15-18H2,(H,34,35,36,37)/t25-,26+,28-/m0/s1.

What are the key properties of 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 618.67 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).