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

C25H29F3N6O3 — CID 11613277

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2nc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O.C2HF3O2/c1-23(2)9-5-16(6-10-23)20-19(29-22(30)21-26-14-17(13-24)27-21)4-3-18(28-20)15-7-11-25-12-8-15;3-2(4,5)1(6)7/h3-5,14-15,25H,6-12H2,1-2H3,(H,26,27)(H,29,30);(H,6,7)
InChIKeyOFUKXOKMKQXPHK-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.62
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11613277) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11613277
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2nc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O.C2HF3O2/c1-23(2)9-5-16(6-10-23)20-19(29-22(30)21-26-14-17(13-24)27-21)4-3-18(28-20)15-7-11-25-12-8-15;3-2(4,5)1(6)7/h3-5,14-15,25H,6-12H2,1-2H3,(H,26,27)(H,29,30);(H,6,7)
InChIKeyOFUKXOKMKQXPHK-UHFFFAOYSA-N
XLogP4.62
TPSA143.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

Edicotinib
CID 25230468
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11555179
4-cyano-N-(4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783357
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11505187
2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid
CID 11510315
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 11642625
4-Cyano-1h-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt
CID 11720104
N-(4-(6-aminopyridin-3-yl)-2-cyclohexenylphenyl)-4-cyano-1H-imidazole-2-carboxamide
CID 24759170
4-cyano-N-(2-cyclohexenyl-4-(pyridin-4-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24759171
4-cyano-N-(2-cyclohexenyl-4-(pyridin-2-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24759173
4-cyano-N-(2-cyclohexenyl-4-(pyridin-3-yl)phenyl)-1H-imidazole-2-carboxamide
CID 49798465
4-Cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-methyl-1-(pyridin-2-ylamino)-ethyl]-phenyl}-amide
CID 58994366

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11613277) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CC=C(c2nc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OFUKXOKMKQXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.C2HF3O2/c1-23(2)9-5-16(6-10-23)20-19(29-22(30)21-26-14-17(13-24)27-21)4-3-18(28-20)15-7-11-25-12-8-15;3-2(4,5)1(6)7/h3-5,14-15,25H,6-12H2,1-2H3,(H,26,27)(H,29,30);(H,6,7).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11613277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).