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

C21H25N5O2 — CID 59457539

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 59457539) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
• PubChem CID: 59457539
• Molecular Formula: C21H25N5O2
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.20
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
• SMILES: CC1(C)CC=C(c2nc(C(C)(C)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C21H25N5O2/c1-20(2)9-7-13(8-10-20)17-15(5-6-16(26-17)21(3,4)28)25-19(27)18-23-12-14(11-22)24-18/h5-7,12,28H,8-10H2,1-4H3,(H,23,24)(H,25,27)
• InChIKey: GTSIKIOMQLQNIH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 59457539) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C(C)(C)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.

What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

The InChIKey is GTSIKIOMQLQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-20(2)9-7-13(8-10-20)17-15(5-6-16(26-17)21(3,4)28)25-19(27)18-23-12-14(11-22)24-18/h5-7,12,28H,8-10H2,1-4H3,(H,23,24)(H,25,27).

What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 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)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 59457539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).