1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one

C33H35ClFN5O3 — CID 167009987

About 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one

1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one (PubChem CID 167009987) has the molecular formula C33H35ClFN5O3 and a molecular weight of 604.13 g/mol. Its IUPAC name is 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one
• PubChem CID: 167009987
• Molecular Formula: C33H35ClFN5O3
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.24
• IUPAC Name: 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one
• SMILES: O=C1CCCN1c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C33H35ClFN5O3/c34-24-7-6-23(27(35)17-24)21-43-32-4-1-3-28(37-32)22-10-14-38(15-11-22)20-31-36-29-18-25(39-13-2-5-33(39)41)8-9-30(29)40(31)19-26-12-16-42-26/h1,3-4,6-9,17-18,22,26H,2,5,10-16,19-21H2/t26-/m0/s1
• InChIKey: LDSFNWXLMBFRGF-SANMLTNESA-N
• XLogP: 6.10
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one (CID 167009987) is 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

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

The InChIKey is LDSFNWXLMBFRGF-SANMLTNESA-N. The full InChI is InChI=1S/C33H35ClFN5O3/c34-24-7-6-23(27(35)17-24)21-43-32-4-1-3-28(37-32)22-10-14-38(15-11-22)20-31-36-29-18-25(39-13-2-5-33(39)41)8-9-30(29)40(31)19-26-12-16-42-26/h1,3-4,6-9,17-18,22,26H,2,5,10-16,19-21H2/t26-/m0/s1.

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

1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one has a molecular weight of 604.13 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 167009987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).