2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C31H34FN7O4 — CID 118979251

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979251) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-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-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979251
• Molecular Formula: C31H34FN7O4
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CC6(CCOCC6)C5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C31H34FN7O4/c1-20(40)29(41)38-11-8-27(25(32)16-38)43-26-7-2-21(14-22(26)15-33)28-34-19-35-30(37-28)36-23-3-5-24(6-4-23)39-17-31(18-39)9-12-42-13-10-31/h2-7,14,19-20,25,27,40H,8-13,16-18H2,1H3,(H,34,35,36,37)/t20-,25+,27-/m0/s1
• InChIKey: LLQGRUYKVJSLTP-FESMNKHTSA-N
• XLogP: 3.47
• TPSA: 136.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-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-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979251) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-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-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-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-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CC6(CCOCC6)C5)cc4)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-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LLQGRUYKVJSLTP-FESMNKHTSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-20(40)29(41)38-11-8-27(25(32)16-38)43-26-7-2-21(14-22(26)15-33)28-34-19-35-30(37-28)36-23-3-5-24(6-4-23)39-17-31(18-39)9-12-42-13-10-31/h2-7,14,19-20,25,27,40H,8-13,16-18H2,1H3,(H,34,35,36,37)/t20-,25+,27-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 587.66 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 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-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).