ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide

C27H23F5N4O2 — CID 170750107

About ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide

ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide (PubChem CID 170750107) has the molecular formula C27H23F5N4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 170750107
• Molecular Formula: C27H23F5N4O2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.17
• IUPAC Name: ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide
• SMILES: CC.Cc1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2[nH]1)C(c1cc(F)ccc1C)NC3=O
• InChI: InChI=1S/C25H17F5N4O2.C2H6/c1-10-3-4-14(26)8-16(10)21-19-17(9-18-22(32-11(2)31-18)20(19)24(36)34-21)33-23(35)12-5-13(25(28,29)30)7-15(27)6-12;1-2/h3-9,21H,1-2H3,(H,31,32)(H,33,35)(H,34,36);1-2H3
• InChIKey: VJAXDLYACBKQFG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide (CID 170750107) is ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide is CC.Cc1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2[nH]1)C(c1cc(F)ccc1C)NC3=O.

What is the InChIKey of ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is VJAXDLYACBKQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N4O2.C2H6/c1-10-3-4-14(26)8-16(10)21-19-17(9-18-22(32-11(2)31-18)20(19)24(36)34-21)33-23(35)12-5-13(25(28,29)30)7-15(27)6-12;1-2/h3-9,21H,1-2H3,(H,31,32)(H,33,35)(H,34,36);1-2H3.

What are the key properties of ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide?

ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 530.50 g/mol, XLogP of 6.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).