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

C24H30F3N5O4S — CID 146286506

IUPAC5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ncc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C24H30F3N5O4S/c1-4-20-31-21(23(33)30-13-15-5-7-17(8-6-15)37(3,34)35)18(12-28)32(20)22-19(36-2)11-16(14-29-22)9-10-24(25,26)27/h11,14-15,17H,4-10,13H2,1-3H3,(H,30,33)
InChIKeyYFYIKYDHJMHUIF-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.54
Rot. Bonds9

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

5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286506) has the molecular formula C24H30F3N5O4S and a molecular weight of 541.60 g/mol. Its IUPAC name is 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286506
Molecular FormulaC24H30F3N5O4S
Molecular Weight541.60 g/mol
Exact Mass541.20
IUPAC Name5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ncc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C24H30F3N5O4S/c1-4-20-31-21(23(33)30-13-15-5-7-17(8-6-15)37(3,34)35)18(12-28)32(20)22-19(36-2)11-16(14-29-22)9-10-24(25,26)27/h11,14-15,17H,4-10,13H2,1-3H3,(H,30,33)
InChIKeyYFYIKYDHJMHUIF-UHFFFAOYSA-N
XLogP3.54
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286506) is 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C#N)n1-c1ncc(CCC(F)(F)F)cc1OC.
What is the InChIKey of 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is YFYIKYDHJMHUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c1-4-20-31-21(23(33)30-13-15-5-7-17(8-6-15)37(3,34)35)18(12-28)32(20)22-19(36-2)11-16(14-29-22)9-10-24(25,26)27/h11,14-15,17H,4-10,13H2,1-3H3,(H,30,33).
What are the key properties of 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).