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

C27H22F3N5O2S2 — CID 90010498

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

2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile (PubChem CID 90010498) 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]benzimidazole-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile
• PubChem CID: 90010498
• 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]benzimidazole-1-carbonitrile
• SMILES: CSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(N)(c1nc2ccccc2n1C#N)C(F)(F)F
• InChI: InChI=1S/C27H22F3N5O2S2/c1-16-8-10-18(11-9-16)39(36,37)35-13-12-19-23(22(38-3)14-17(2)24(19)35)26(32,27(28,29)30)25-33-20-6-4-5-7-21(20)34(25)15-31/h4-14H,32H2,1-3H3
• InChIKey: ATIJSRVLCPNZJU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]benzimidazole-1-carbonitrile?

The IUPAC name of 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile (CID 90010498) is 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-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]benzimidazole-1-carbonitrile?

The canonical SMILES for 2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile is CSc1cc(C)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1C(N)(c1nc2ccccc2n1C#N)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]benzimidazole-1-carbonitrile?

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

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]benzimidazole-1-carbonitrile?

2-[1-amino-2,2,2-trifluoro-1-[7-methyl-1-(4-methylphenyl)sulfonyl-5-methylsulfanylindol-4-yl]ethyl]benzimidazole-1-carbonitrile has a molecular weight of 569.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]benzimidazole-1-carbonitrile is sourced from PubChem (CID 90010498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).