N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide

C30H31BrClFN4O4 — CID 167011427

About N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide

N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide (PubChem CID 167011427) has the molecular formula C30H31BrClFN4O4 and a molecular weight of 645.96 g/mol. Its IUPAC name is N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide
• PubChem CID: 167011427
• Molecular Formula: C30H31BrClFN4O4
• Molecular Weight: 645.96 g/mol
• Exact Mass: 644.12
• IUPAC Name: N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(CC(=O)Nc4cc(Br)ncc4NC[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C30H31BrClFN4O4/c1-30(22-6-5-19(32)13-23(22)33)40-26-4-2-3-21(29(26)41-30)18-7-10-37(11-8-18)17-28(38)36-24-14-27(31)35-16-25(24)34-15-20-9-12-39-20/h2-6,13-14,16,18,20,34H,7-12,15,17H2,1H3,(H,35,36,38)/t20-,30?/m0/s1
• InChIKey: QDNHKRSQZXRZJJ-JGZNSJETSA-N
• XLogP: 6.30
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.96
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide?

The IUPAC name of N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide (CID 167011427) is N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(CC(=O)Nc4cc(Br)ncc4NC[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide?

The InChIKey is QDNHKRSQZXRZJJ-JGZNSJETSA-N. The full InChI is InChI=1S/C30H31BrClFN4O4/c1-30(22-6-5-19(32)13-23(22)33)40-26-4-2-3-21(29(26)41-30)18-7-10-37(11-8-18)17-28(38)36-24-14-27(31)35-16-25(24)34-15-20-9-12-39-20/h2-6,13-14,16,18,20,34H,7-12,15,17H2,1H3,(H,35,36,38)/t20-,30?/m0/s1.

What are the key properties of N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide?

N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide has a molecular weight of 645.96 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-5-[[(2S)-oxetan-2-yl]methylamino]-4-pyridinyl]-2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 167011427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).