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

C33H35FN10O3 — CID 121249305

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

2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121249305) has the molecular formula C33H35FN10O3 and a molecular weight of 638.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 121249305
• Molecular Formula: C33H35FN10O3
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.29
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)c5cnc[nH]5)C[C@H]4F)c(C#N)c3)n2)cc1
• InChI: InChI=1S/C33H35FN10O3/c1-21-15-42(26-17-46-18-26)10-11-44(21)25-5-3-24(4-6-25)40-33-39-20-38-31(41-33)22-2-7-29(23(12-22)13-35)47-30-8-9-43(16-27(30)34)32(45)28-14-36-19-37-28/h2-7,12,14,19-21,26-27,30H,8-11,15-18H2,1H3,(H,36,37)(H,38,39,40,41)/t21?,27-,30+/m1/s1
• InChIKey: MGUWFXNRNXEUEB-CPRZPOAZSA-N
• XLogP: 3.42
• TPSA: 148.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121249305) is 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)c5cnc[nH]5)C[C@H]4F)c(C#N)c3)n2)cc1.

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

The InChIKey is MGUWFXNRNXEUEB-CPRZPOAZSA-N. The full InChI is InChI=1S/C33H35FN10O3/c1-21-15-42(26-17-46-18-26)10-11-44(21)25-5-3-24(4-6-25)40-33-39-20-38-31(41-33)22-2-7-29(23(12-22)13-35)47-30-8-9-43(16-27(30)34)32(45)28-14-36-19-37-28/h2-7,12,14,19-21,26-27,30H,8-11,15-18H2,1H3,(H,36,37)(H,38,39,40,41)/t21?,27-,30+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 638.71 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121249305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).