5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

C27H30N6O — CID 58994366

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)Nc3ccccn3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H30N6O/c1-26(2)12-10-18(11-13-26)21-15-19(27(3,4)33-23-7-5-6-14-29-23)8-9-22(21)32-25(34)24-30-17-20(16-28)31-24/h5-10,14-15,17H,11-13H2,1-4H3,(H,29,33)(H,30,31)(H,32,34)
InChIKeyJFSLOZHMGUEVQJ-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.87
Rot. Bonds6

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994366) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994366
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)Nc3ccccn3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H30N6O/c1-26(2)12-10-18(11-13-26)21-15-19(27(3,4)33-23-7-5-6-14-29-23)8-9-22(21)32-25(34)24-30-17-20(16-28)31-24/h5-10,14-15,17H,11-13H2,1-4H3,(H,29,33)(H,30,31)(H,32,34)
InChIKeyJFSLOZHMGUEVQJ-UHFFFAOYSA-N
XLogP5.87
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.87
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)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58994366) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)Nc3ccccn3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is JFSLOZHMGUEVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-26(2)12-10-18(11-13-26)21-15-19(27(3,4)33-23-7-5-6-14-29-23)8-9-22(21)32-25(34)24-30-17-20(16-28)31-24/h5-10,14-15,17H,11-13H2,1-4H3,(H,29,33)(H,30,31)(H,32,34).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 5.87, 6 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)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).