2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

C27H22F3N5O2S2 — CID 86701475

About 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701475) has the molecular formula C27H22F3N5O2S2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 86701475
• Molecular Formula: C27H22F3N5O2S2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.12
• IUPAC Name: 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• SMILES: CSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(N)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C27H22F3N5O2S2/c1-15-4-7-18(8-5-15)39(36,37)35-11-10-19-23(22(38-3)12-16(2)24(19)35)26(32,27(28,29)30)25-33-20-9-6-17(14-31)13-21(20)34-25/h4-13H,32H2,1-3H3,(H,33,34)
• InChIKey: HGGQXWGXCRWSHU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 117.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 86701475) is 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is CSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(N)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.

What is the InChIKey of 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is HGGQXWGXCRWSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2S2/c1-15-4-7-18(8-5-15)39(36,37)35-11-10-19-23(22(38-3)12-16(2)24(19)35)26(32,27(28,29)30)25-33-20-9-6-17(14-31)13-21(20)34-25/h4-13H,32H2,1-3H3,(H,33,34).

What are the key properties of 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 569.63 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).