5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide

C25H29F3N6O4S — CID 146286509

IUPAC5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ncc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C25H29F3N6O4S/c1-4-20-33-21(23(35)32-15-24(14-30)8-6-17(7-9-24)39(3,36)37)18(12-29)34(20)22-19(38-2)11-16(13-31-22)5-10-25(26,27)28/h11,13,17H,4-10,15H2,1-3H3,(H,32,35)
InChIKeyTYEWGPSGQUBSRZ-UHFFFAOYSA-N
MW566.61 g/mol
LogP3.43
Rot. Bonds9

About 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide

5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide (PubChem CID 146286509) has the molecular formula C25H29F3N6O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide
PubChem CID146286509
Molecular FormulaC25H29F3N6O4S
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Name5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ncc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C25H29F3N6O4S/c1-4-20-33-21(23(35)32-15-24(14-30)8-6-17(7-9-24)39(3,36)37)18(12-29)34(20)22-19(38-2)11-16(13-31-22)5-10-25(26,27)28/h11,13,17H,4-10,15H2,1-3H3,(H,32,35)
InChIKeyTYEWGPSGQUBSRZ-UHFFFAOYSA-N
XLogP3.43
TPSA150.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide?
The IUPAC name of 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide (CID 146286509) is 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide?
The canonical SMILES for 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ncc(CCC(F)(F)F)cc1OC.
What is the InChIKey of 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide?
The InChIKey is TYEWGPSGQUBSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O4S/c1-4-20-33-21(23(35)32-15-24(14-30)8-6-17(7-9-24)39(3,36)37)18(12-29)34(20)22-19(38-2)11-16(13-31-22)5-10-25(26,27)28/h11,13,17H,4-10,15H2,1-3H3,(H,32,35).
What are the key properties of 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide?
5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide has a molecular weight of 566.61 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).