N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide

C36H36ClFN6O3 — CID 167010158

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide (PubChem CID 167010158) has the molecular formula C36H36ClFN6O3 and a molecular weight of 655.17 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide
• PubChem CID: 167010158
• Molecular Formula: C36H36ClFN6O3
• Molecular Weight: 655.17 g/mol
• Exact Mass: 654.25
• IUPAC Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide
• SMILES: Cc1ncccc1C(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C36H36ClFN6O3/c1-23-29(4-3-14-39-23)36(45)40-27-9-10-33-32(19-27)41-34(44(33)20-28-13-17-46-28)21-43-15-11-24(12-16-43)31-5-2-6-35(42-31)47-22-25-7-8-26(37)18-30(25)38/h2-10,14,18-19,24,28H,11-13,15-17,20-22H2,1H3,(H,40,45)/t28-/m0/s1
• InChIKey: NNJGGKXRXJMFKK-NDEPHWFRSA-N
• XLogP: 6.93
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.17
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide?

The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide (CID 167010158) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide?

The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide?

The InChIKey is NNJGGKXRXJMFKK-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H36ClFN6O3/c1-23-29(4-3-14-39-23)36(45)40-27-9-10-33-32(19-27)41-34(44(33)20-28-13-17-46-28)21-43-15-11-24(12-16-43)31-5-2-6-35(42-31)47-22-25-7-8-26(37)18-30(25)38/h2-10,14,18-19,24,28H,11-13,15-17,20-22H2,1H3,(H,40,45)/t28-/m0/s1.

What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide?

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide has a molecular weight of 655.17 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 167010158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).