N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide

C25H26BrClFN5O2 — CID 140879650

About N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide

N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide (PubChem CID 140879650) has the molecular formula C25H26BrClFN5O2 and a molecular weight of 562.87 g/mol. Its IUPAC name is N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide
• PubChem CID: 140879650
• Molecular Formula: C25H26BrClFN5O2
• Molecular Weight: 562.87 g/mol
• Exact Mass: 561.09
• IUPAC Name: N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide
• SMILES: CNc1cc(Br)ncc1NC(=O)CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
• InChI: InChI=1S/C25H26BrClFN5O2/c1-29-21-12-23(26)30-13-22(21)31-24(34)14-33-9-7-16(8-10-33)20-3-2-4-25(32-20)35-15-17-5-6-18(27)11-19(17)28/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,29,30)(H,31,34)
• InChIKey: XOISACZZLODXOF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.87
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide?

The IUPAC name of N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide (CID 140879650) is N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide is CNc1cc(Br)ncc1NC(=O)CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.

What is the InChIKey of N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide?

The InChIKey is XOISACZZLODXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClFN5O2/c1-29-21-12-23(26)30-13-22(21)31-24(34)14-33-9-7-16(8-10-33)20-3-2-4-25(32-20)35-15-17-5-6-18(27)11-19(17)28/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,29,30)(H,31,34).

What are the key properties of N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide?

N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide has a molecular weight of 562.87 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-bromo-4-(methylamino)-3-pyridinyl]-2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 140879650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).