2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C30H32FN7O4 — CID 121247061

About 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247061) has the molecular formula C30H32FN7O4 and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121247061
• Molecular Formula: C30H32FN7O4
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.25
• IUPAC Name: 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CC6CCC(C5)O6)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C30H32FN7O4/c1-18(39)29(40)37-11-10-27(25(31)16-37)42-26-9-2-19(12-20(26)13-32)28-33-17-34-30(36-28)35-21-3-5-22(6-4-21)38-14-23-7-8-24(15-38)41-23/h2-6,9,12,17-18,23-25,27,39H,7-8,10-11,14-16H2,1H3,(H,33,34,35,36)/t18-,23?,24?,25+,27?/m0/s1
• InChIKey: NFAWZOJBLCKAMG-FJORYIBESA-N
• XLogP: 3.22
• TPSA: 136.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	3.22
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)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247061) is 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CC6CCC(C5)O6)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is NFAWZOJBLCKAMG-FJORYIBESA-N. The full InChI is InChI=1S/C30H32FN7O4/c1-18(39)29(40)37-11-10-27(25(31)16-37)42-26-9-2-19(12-20(26)13-32)28-33-17-34-30(36-28)35-21-3-5-22(6-4-21)38-14-23-7-8-24(15-38)41-23/h2-6,9,12,17-18,23-25,27,39H,7-8,10-11,14-16H2,1H3,(H,33,34,35,36)/t18-,23?,24?,25+,27?/m0/s1.

What are the key properties of 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 573.63 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).