2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-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

C34H38FN9O4 — CID 118979797

About 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-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-(5-oxopyrrolidine-2-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 118979797) has the molecular formula C34H38FN9O4 and a molecular weight of 655.74 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-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-(5-oxopyrrolidine-2-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: 118979797
• Molecular Formula: C34H38FN9O4
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.30
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-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)C5CCC(=O)N5)C[C@H]4F)c(C#N)c3)n2)cc1
• InChI: InChI=1S/C34H38FN9O4/c1-21-16-42(26-18-47-19-26)12-13-44(21)25-5-3-24(4-6-25)39-34-38-20-37-32(41-34)22-2-8-29(23(14-22)15-36)48-30-10-11-43(17-27(30)35)33(46)28-7-9-31(45)40-28/h2-6,8,14,20-21,26-28,30H,7,9-13,16-19H2,1H3,(H,40,45)(H,37,38,39,41)/t21?,27-,28?,30+/m1/s1
• InChIKey: FBBJGFHGYDVTLK-LFXSJQAHSA-N
• XLogP: 2.66
• TPSA: 148.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	2.66
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-(5-oxopyrrolidine-2-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-(5-oxopyrrolidine-2-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 118979797) is 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-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-(5-oxopyrrolidine-2-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-(5-oxopyrrolidine-2-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)C5CCC(=O)N5)C[C@H]4F)c(C#N)c3)n2)cc1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-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 FBBJGFHGYDVTLK-LFXSJQAHSA-N. The full InChI is InChI=1S/C34H38FN9O4/c1-21-16-42(26-18-47-19-26)12-13-44(21)25-5-3-24(4-6-25)39-34-38-20-37-32(41-34)22-2-8-29(23(14-22)15-36)48-30-10-11-43(17-27(30)35)33(46)28-7-9-31(45)40-28/h2-6,8,14,20-21,26-28,30H,7,9-13,16-19H2,1H3,(H,40,45)(H,37,38,39,41)/t21?,27-,28?,30+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-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-(5-oxopyrrolidine-2-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 655.74 g/mol, XLogP of 2.66, 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-(5-oxopyrrolidine-2-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 118979797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).