5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one

C22H16F2N4O3 — CID 118093648

About 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one

5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one (PubChem CID 118093648) has the molecular formula C22H16F2N4O3 and a molecular weight of 422.39 g/mol. Its IUPAC name is 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one
• PubChem CID: 118093648
• Molecular Formula: C22H16F2N4O3
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.12
• IUPAC Name: 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one
• SMILES: Cn1cc(-c2cc3[nH]c(=O)n(C)c3cc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
• InChI: InChI=1S/C22H16F2N4O3/c1-27-10-14(12-5-6-25-20(12)21(27)29)13-8-16-17(28(2)22(30)26-16)9-19(13)31-18-4-3-11(23)7-15(18)24/h3-10,25H,1-2H3,(H,26,30)
• InChIKey: HHKRXYVZJMMYBO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one?

The IUPAC name of 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one (CID 118093648) is 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one.

What is the SMILES notation for 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one?

The canonical SMILES for 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one is Cn1cc(-c2cc3[nH]c(=O)n(C)c3cc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O.

What is the InChIKey of 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one?

The InChIKey is HHKRXYVZJMMYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3/c1-27-10-14(12-5-6-25-20(12)21(27)29)13-8-16-17(28(2)22(30)26-16)9-19(13)31-18-4-3-11(23)7-15(18)24/h3-10,25H,1-2H3,(H,26,30).

What are the key properties of 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one?

5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one has a molecular weight of 422.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 118093648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).