5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C29H34F3N5O6 — CID 68967750

IUPAC5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2nc(C3CC4(C)OC(C)(C3)C(O)C4O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O4.C2HF3O2/c1-25(2)9-7-15(8-10-25)20-19(32-24(35)23-29-14-17(13-28)30-23)6-5-18(31-20)16-11-26(3)21(33)22(34)27(4,12-16)36-26;3-2(4,5)1(6)7/h5-7,14,16,21-22,33-34H,8-12H2,1-4H3,(H,29,30)(H,32,35);(H,6,7)
InChIKeyRWXHGXLBWLJGIU-UHFFFAOYSA-N
MW605.61 g/mol
LogP4.30
Rot. Bonds4

About 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68967750) has the molecular formula C29H34F3N5O6 and a molecular weight of 605.61 g/mol. Its IUPAC name is 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68967750
Molecular FormulaC29H34F3N5O6
Molecular Weight605.61 g/mol
Exact Mass605.25
IUPAC Name5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2nc(C3CC4(C)OC(C)(C3)C(O)C4O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O4.C2HF3O2/c1-25(2)9-7-15(8-10-25)20-19(32-24(35)23-29-14-17(13-28)30-23)6-5-18(31-20)16-11-26(3)21(33)22(34)27(4,12-16)36-26;3-2(4,5)1(6)7/h5-7,14,16,21-22,33-34H,8-12H2,1-4H3,(H,29,30)(H,32,35);(H,6,7)
InChIKeyRWXHGXLBWLJGIU-UHFFFAOYSA-N
XLogP4.30
TPSA181.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.61
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68967750) is 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CC=C(c2nc(C3CC4(C)OC(C)(C3)C(O)C4O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RWXHGXLBWLJGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4.C2HF3O2/c1-25(2)9-7-15(8-10-25)20-19(32-24(35)23-29-14-17(13-28)30-23)6-5-18(31-20)16-11-26(3)21(33)22(34)27(4,12-16)36-26;3-2(4,5)1(6)7/h5-7,14,16,21-22,33-34H,8-12H2,1-4H3,(H,29,30)(H,32,35);(H,6,7).
What are the key properties of 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.61 g/mol, XLogP of 4.30, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68967750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).