ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid

C25H27F3N4O5 — CID 69005128

About ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 69005128) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 69005128
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N4O3.C2HF3O2/c1-4-30-20(28)12-17-5-6-18(27-22(29)19-11-15(13-24)14-25-19)21(26-17)16-7-9-23(2,3)10-8-16;3-2(4,5)1(6)7/h5-7,11,14,25H,4,8-10,12H2,1-3H3,(H,27,29);(H,6,7)
• InChIKey: MFEGHQRQDURZFM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 145.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid (CID 69005128) is ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is MFEGHQRQDURZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C2HF3O2/c1-4-30-20(28)12-17-5-6-18(27-22(29)19-11-15(13-24)14-25-19)21(26-17)16-7-9-23(2,3)10-8-16;3-2(4,5)1(6)7/h5-7,11,14,25H,4,8-10,12H2,1-3H3,(H,27,29);(H,6,7).

What are the key properties of ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid?

ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 520.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69005128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).