1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C20H13F3N4O2S — CID 155533975

IUPAC1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C20H13F3N4O2S/c1-30(28,29)13-8-6-12(7-9-13)25-18-10-15(20(21,22)23)14(11-24)19-26-16-4-2-3-5-17(16)27(18)19/h2-10,25H,1H3
InChIKeyGOZJEOANSCCWEQ-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.53
Rot. Bonds3

About 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 155533975) has the molecular formula C20H13F3N4O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID155533975
Molecular FormulaC20H13F3N4O2S
Molecular Weight430.41 g/mol
Exact Mass430.07
IUPAC Name1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C20H13F3N4O2S/c1-30(28,29)13-8-6-12(7-9-13)25-18-10-15(20(21,22)23)14(11-24)19-26-16-4-2-3-5-17(16)27(18)19/h2-10,25H,1H3
InChIKeyGOZJEOANSCCWEQ-UHFFFAOYSA-N
XLogP4.53
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 155533975) is 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is CS(=O)(=O)c1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1.
What is the InChIKey of 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is GOZJEOANSCCWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2S/c1-30(28,29)13-8-6-12(7-9-13)25-18-10-15(20(21,22)23)14(11-24)19-26-16-4-2-3-5-17(16)27(18)19/h2-10,25H,1H3.
What are the key properties of 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 430.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 155533975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).