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

C21H25N5O2 — CID 59457539

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C(C)(C)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=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)
InChIKeyGTSIKIOMQLQNIH-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.75
Rot. Bonds4

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 Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID59457539
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C(C)(C)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=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)
InChIKeyGTSIKIOMQLQNIH-UHFFFAOYSA-N
XLogP3.75
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
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)-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).