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

C36H32ClFN6O3S — CID 168678750

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide (PubChem CID 168678750) has the molecular formula C36H32ClFN6O3S and a molecular weight of 683.21 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide
• PubChem CID: 168678750
• Molecular Formula: C36H32ClFN6O3S
• Molecular Weight: 683.21 g/mol
• Exact Mass: 682.19
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide
• SMILES: O=C(Nc1cc2[nH]ccc2s1)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C36H32ClFN6O3S/c37-25-6-4-24(27(38)17-25)21-47-34-3-1-2-28(41-34)22-9-13-43(14-10-22)20-33-40-29-16-23(5-7-31(29)44(33)19-26-11-15-46-26)36(45)42-35-18-30-32(48-35)8-12-39-30/h1-9,12,16-18,26,39H,10-11,13-15,19-21H2,(H,42,45)/t26-/m0/s1
• InChIKey: LYMSMZFNGJVBRP-SANMLTNESA-N
• XLogP: 7.68
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.21
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide (CID 168678750) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide is O=C(Nc1cc2[nH]ccc2s1)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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide?

The InChIKey is LYMSMZFNGJVBRP-SANMLTNESA-N. The full InChI is InChI=1S/C36H32ClFN6O3S/c37-25-6-4-24(27(38)17-25)21-47-34-3-1-2-28(41-34)22-9-13-43(14-10-22)20-33-40-29-16-23(5-7-31(29)44(33)19-26-11-15-46-26)36(45)42-35-18-30-32(48-35)8-12-39-30/h1-9,12,16-18,26,39H,10-11,13-15,19-21H2,(H,42,45)/t26-/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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide has a molecular weight of 683.21 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).