5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C26H31F3N6O5S — CID 11997679

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O3S.C2HF3O2/c1-34(32,33)14-13-30-11-9-17(10-12-30)20-7-8-21(22(28-20)18-5-3-2-4-6-18)29-24(31)23-26-16-19(15-25)27-23;3-2(4,5)1(6)7/h5,7-8,16-17H,2-4,6,9-14H2,1H3,(H,26,27)(H,29,31);(H,6,7)
InChIKeySKFVTTBTZUMZPT-UHFFFAOYSA-N
MW596.63 g/mol
LogP3.74
Rot. Bonds7

About 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11997679) has the molecular formula C26H31F3N6O5S and a molecular weight of 596.63 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11997679
Molecular FormulaC26H31F3N6O5S
Molecular Weight596.63 g/mol
Exact Mass596.20
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O3S.C2HF3O2/c1-34(32,33)14-13-30-11-9-17(10-12-30)20-7-8-21(22(28-20)18-5-3-2-4-6-18)29-24(31)23-26-16-19(15-25)27-23;3-2(4,5)1(6)7/h5,7-8,16-17H,2-4,6,9-14H2,1H3,(H,26,27)(H,29,31);(H,6,7)
InChIKeySKFVTTBTZUMZPT-UHFFFAOYSA-N
XLogP3.74
TPSA169.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11997679) is 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SKFVTTBTZUMZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S.C2HF3O2/c1-34(32,33)14-13-30-11-9-17(10-12-30)20-7-8-21(22(28-20)18-5-3-2-4-6-18)29-24(31)23-26-16-19(15-25)27-23;3-2(4,5)1(6)7/h5,7-8,16-17H,2-4,6,9-14H2,1H3,(H,26,27)(H,29,31);(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.63 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11997679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).