N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide

C37H44ClFN4O3 — CID 167010397

About N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide

N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide (PubChem CID 167010397) has the molecular formula C37H44ClFN4O3 and a molecular weight of 647.24 g/mol. Its IUPAC name is N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide
• PubChem CID: 167010397
• Molecular Formula: C37H44ClFN4O3
• Molecular Weight: 647.24 g/mol
• Exact Mass: 646.31
• IUPAC Name: N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc2c(c1)nc(CC1CCCCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CCC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C37H44ClFN4O3/c1-24(2)37(44)40-29-15-16-34-33(21-29)41-35(43(34)22-30-17-18-45-30)19-25-7-3-4-9-26(10-5-8-25)32-11-6-12-36(42-32)46-23-27-13-14-28(38)20-31(27)39/h6,11-16,20-21,24-26,30H,3-5,7-10,17-19,22-23H2,1-2H3,(H,40,44)/t25?,26?,30-/m0/s1
• InChIKey: HFXUABOSDKJCTE-SDZHOWIXSA-N
• XLogP: 8.87
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.24
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide?

The IUPAC name of N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide (CID 167010397) is N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide.

What is the SMILES notation for N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide?

The canonical SMILES for N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2c(c1)nc(CC1CCCCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CCC1)n2C[C@@H]1CCO1.

What is the InChIKey of N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide?

The InChIKey is HFXUABOSDKJCTE-SDZHOWIXSA-N. The full InChI is InChI=1S/C37H44ClFN4O3/c1-24(2)37(44)40-29-15-16-34-33(21-29)41-35(43(34)22-30-17-18-45-30)19-25-7-3-4-9-26(10-5-8-25)32-11-6-12-36(42-32)46-23-27-13-14-28(38)20-31(27)39/h6,11-16,20-21,24-26,30H,3-5,7-10,17-19,22-23H2,1-2H3,(H,40,44)/t25?,26?,30-/m0/s1.

What are the key properties of N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide?

N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide has a molecular weight of 647.24 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclononyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 167010397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).