2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C34H30ClFN8O4 — CID 168678752

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678752) has the molecular formula C34H30ClFN8O4 and a molecular weight of 669.12 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 168678752
• Molecular Formula: C34H30ClFN8O4
• Molecular Weight: 669.12 g/mol
• Exact Mass: 668.21
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: O=C(Nc1nc2[nH]cnc2o1)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C34H30ClFN8O4/c35-23-6-4-22(25(36)15-23)18-47-30-3-1-2-26(40-30)20-8-11-43(12-9-20)17-29-39-27-14-21(5-7-28(27)44(29)16-24-10-13-46-24)32(45)42-34-41-31-33(48-34)38-19-37-31/h1-8,14-15,19,24H,9-13,16-18H2,(H,37,38)(H,41,42,45)/t24-/m0/s1
• InChIKey: MDVXWPHXSDBGFB-DEOSSOPVSA-N
• XLogP: 6.00
• TPSA: 136.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.12
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678752) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is O=C(Nc1nc2[nH]cnc2o1)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is MDVXWPHXSDBGFB-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H30ClFN8O4/c35-23-6-4-22(25(36)15-23)18-47-30-3-1-2-26(40-30)20-8-11-43(12-9-20)17-29-39-27-14-21(5-7-28(27)44(29)16-24-10-13-46-24)32(45)42-34-41-31-33(48-34)38-19-37-31/h1-8,14-15,19,24H,9-13,16-18H2,(H,37,38)(H,41,42,45)/t24-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 669.12 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).