sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone

C17H14F2N3NaO4 — CID 71736324

IUPACsodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
SMILESCOc1ccnc(CC(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+]
InChIInChI=1S/C17H15F2N3O4.Na/c1-24-14-5-6-20-12(15(14)25-2)8-13(23)16-21-10-4-3-9(26-17(18)19)7-11(10)22-16;/h3-7,17H,8H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyPYDVQCBOINVHPZ-UHFFFAOYSA-M
MW385.30 g/mol
LogP-0.37
Rot. Bonds7

About sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone

sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone (PubChem CID 71736324) has the molecular formula C17H14F2N3NaO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Namesodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
PubChem CID71736324
Molecular FormulaC17H14F2N3NaO4
Molecular Weight385.30 g/mol
Exact Mass385.09
IUPAC Namesodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone
SMILESCOc1ccnc(CC(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+]
InChIInChI=1S/C17H15F2N3O4.Na/c1-24-14-5-6-20-12(15(14)25-2)8-13(23)16-21-10-4-3-9(26-17(18)19)7-11(10)22-16;/h3-7,17H,8H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyPYDVQCBOINVHPZ-UHFFFAOYSA-M
XLogP-0.37
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]benzimidazol-1-ide
CID 45359059
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
CID 74932531
lithium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23673338
potassium 5-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 23687346
5-(difluoromethoxy)-1-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]benzimidazole
CID 141316488
5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1-oxidobenzimidazole
CID 57356924
[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl] cyanate
CID 153176364
sodium 6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide
CID 71772146
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;hydride;2-methylpropan-1-ol
CID 173041620
1-[5-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134628763
2-[[4-(deuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87489373

Frequently Asked Questions

What is the IUPAC name of sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone?
The IUPAC name of sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone (CID 71736324) is sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone.
What is the SMILES notation for sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone?
The canonical SMILES for sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone is COc1ccnc(CC(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+].
What is the InChIKey of sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone?
The InChIKey is PYDVQCBOINVHPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15F2N3O4.Na/c1-24-14-5-6-20-12(15(14)25-2)8-13(23)16-21-10-4-3-9(26-17(18)19)7-11(10)22-16;/h3-7,17H,8H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone?
sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone has a molecular weight of 385.30 g/mol, XLogP of -0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[5-(difluoromethoxy)benzimidazol-1-id-2-yl]-2-(3,4-dimethoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 71736324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).