5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide

C25H25N5O2 — CID 24758022

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)cn1
InChIInChI=1S/C25H25N5O2/c1-25(2)10-8-16(9-11-25)20-12-17(18-5-7-22(32-3)27-14-18)4-6-21(20)30-24(31)23-28-15-19(13-26)29-23/h4-8,12,14-15H,9-11H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYWBCSPXHHZSLKR-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.20
Rot. Bonds5

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24758022) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24758022
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)cn1
InChIInChI=1S/C25H25N5O2/c1-25(2)10-8-16(9-11-25)20-12-17(18-5-7-22(32-3)27-14-18)4-6-21(20)30-24(31)23-28-15-19(13-26)29-23/h4-8,12,14-15H,9-11H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYWBCSPXHHZSLKR-UHFFFAOYSA-N
XLogP5.20
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide (CID 24758022) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide is COc1ccc(-c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)cn1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is YWBCSPXHHZSLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-25(2)10-8-16(9-11-25)20-12-17(18-5-7-22(32-3)27-14-18)4-6-21(20)30-24(31)23-28-15-19(13-26)29-23/h4-8,12,14-15H,9-11H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(6-methoxy-3-pyridinyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24758022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).