[2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone

C25H26F2N6O3 — CID 145329925

About [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone

[2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 145329925) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone
• PubChem CID: 145329925
• Molecular Formula: C25H26F2N6O3
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.20
• IUPAC Name: [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4C[C@H]5N[C@H]5[C@H]4C)cc(OC)c3n2C)cc2ccc(OC(F)F)nc21
• InChI: InChI=1S/C25H26F2N6O3/c1-5-32-17(9-13-6-7-19(30-22(13)32)36-25(26)27)23-29-15-8-14(10-18(35-4)21(15)31(23)3)24(34)33-11-16-20(28-16)12(33)2/h6-10,12,16,20,25,28H,5,11H2,1-4H3/t12-,16-,20+/m1/s1
• InChIKey: YXOVWKJPMBMVND-RRBXVBTKSA-N
• XLogP: 3.40
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

The IUPAC name of [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone (CID 145329925) is [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone.

What is the SMILES notation for [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

The canonical SMILES for [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@H]5N[C@H]5[C@H]4C)cc(OC)c3n2C)cc2ccc(OC(F)F)nc21.

What is the InChIKey of [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

The InChIKey is YXOVWKJPMBMVND-RRBXVBTKSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-5-32-17(9-13-6-7-19(30-22(13)32)36-25(26)27)23-29-15-8-14(10-18(35-4)21(15)31(23)3)24(34)33-11-16-20(28-16)12(33)2/h6-10,12,16,20,25,28H,5,11H2,1-4H3/t12-,16-,20+/m1/s1.

What are the key properties of [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

[2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 496.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(difluoromethoxy)-1-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R,2R,5R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 145329925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).