2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H35FN10O2 — CID 121247073

About 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247073) has the molecular formula C32H35FN10O2 and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121247073
• Molecular Formula: C32H35FN10O2
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.29
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(C6CCN(C)CC6)c(C)c5)n4)cc3C#N)[C@H](F)C2)n[nH]1
• InChI: InChI=1S/C32H35FN10O2/c1-19-14-24(5-6-25(19)21-8-11-42(3)12-9-21)38-32-36-18-35-29(39-32)22-4-7-27(23(15-22)16-34)45-28-10-13-43(17-26(28)33)31(44)30-37-20(2)40-41-30/h4-7,14-15,18,21,26,28H,8-13,17H2,1-3H3,(H,37,40,41)(H,35,36,38,39)/t26-,28+/m1/s1
• InChIKey: CUIFZDBUFLFELF-IAPPQJPRSA-N
• XLogP: 4.33
• TPSA: 148.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247073) is 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is Cc1nc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(C6CCN(C)CC6)c(C)c5)n4)cc3C#N)[C@H](F)C2)n[nH]1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is CUIFZDBUFLFELF-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H35FN10O2/c1-19-14-24(5-6-25(19)21-8-11-42(3)12-9-21)38-32-36-18-35-29(39-32)22-4-7-27(23(15-22)16-34)45-28-10-13-43(17-26(28)33)31(44)30-37-20(2)40-41-30/h4-7,14-15,18,21,26,28H,8-13,17H2,1-3H3,(H,37,40,41)(H,35,36,38,39)/t26-,28+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 610.70 g/mol, XLogP of 4.33, 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-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).