4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C25H23BrN6O2 — CID 135611169

About 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135611169) has the molecular formula C25H23BrN6O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 135611169
• Molecular Formula: C25H23BrN6O2
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.11
• IUPAC Name: 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• SMILES: Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4Br)cc[nH]c3=O)nc12
• InChI: InChI=1S/C25H23BrN6O2/c1-15-10-18(32-9-8-27-14-32)12-21-23(15)31-24(30-21)22-20(6-7-28-25(22)34)29-17(13-33)11-16-4-2-3-5-19(16)26/h2-10,12,14,17,33H,11,13H2,1H3,(H,30,31)(H2,28,29,34)/t17-/m0/s1
• InChIKey: SVOBCURLIYHUOI-KRWDZBQOSA-N
• XLogP: 4.19
• TPSA: 111.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135611169) is 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4Br)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The InChIKey is SVOBCURLIYHUOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23BrN6O2/c1-15-10-18(32-9-8-27-14-32)12-21-23(15)31-24(30-21)22-20(6-7-28-25(22)34)29-17(13-33)11-16-4-2-3-5-19(16)26/h2-10,12,14,17,33H,11,13H2,1H3,(H,30,31)(H2,28,29,34)/t17-/m0/s1.

What are the key properties of 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 519.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-(2-bromophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135611169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).