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

C27H35N5O2 — CID 86271604

IUPAC5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)/i9D,10D2,11D
InChIKeyBNVPFDRNGHMRJS-RIAMFECWSA-N
MW465.63 g/mol
LogP5.97
Rot. Bonds4

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

5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 86271604) has the molecular formula C27H35N5O2 and a molecular weight of 465.63 g/mol. Its IUPAC name is 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID86271604
Molecular FormulaC27H35N5O2
Molecular Weight465.63 g/mol
Exact Mass465.30
IUPAC Name5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)/i9D,10D2,11D
InChIKeyBNVPFDRNGHMRJS-RIAMFECWSA-N
XLogP5.97
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

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CID 58994366
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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 86271604) is 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].
What is the InChIKey of 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is BNVPFDRNGHMRJS-RIAMFECWSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)/i9D,10D2,11D.
What are the key properties of 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 465.63 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 86271604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).