2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile

C50H55F6IN8O4 — CID 162238343

About 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile

2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 162238343) has the molecular formula C50H55F6IN8O4 and a molecular weight of 1072.93 g/mol. Its IUPAC name is 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 162238343
• Molecular Formula: C50H55F6IN8O4
• Molecular Weight: 1072.93 g/mol
• Exact Mass: 1072.33
• IUPAC Name: 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile
• SMILES: CCC1CCCCC1NC.N#CC1CC(=O)N(c2cnn3c2CC(C(=O)Cc2cc(F)c(F)c(F)c2)CC3)C1.N#CC1CCC(=O)C1.O=C(Cc1cc(F)c(F)c(F)c1)C1CCn2ncc(I)c2C1
• InChI: InChI=1S/C20H17F3N4O2.C15H12F3IN2O.C9H19N.C6H7NO/c21-14-3-11(4-15(22)20(14)23)5-18(28)13-1-2-27-16(7-13)17(9-25-27)26-10-12(8-24)6-19(26)29;16-10-3-8(4-11(17)15(10)18)5-14(22)9-1-2-21-13(6-9)12(19)7-20-21;1-3-8-6-4-5-7-9(8)10-2;7-4-5-1-2-6(8)3-5/h3-4,9,12-13H,1-2,5-7,10H2;3-4,7,9H,1-2,5-6H2;8-10H,3-7H2,1-2H3;5H,1-3H2
• InChIKey: ZWJDBFZANBQOAK-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 166.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.93
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile (CID 162238343) is 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile is CCC1CCCCC1NC.N#CC1CC(=O)N(c2cnn3c2CC(C(=O)Cc2cc(F)c(F)c(F)c2)CC3)C1.N#CC1CCC(=O)C1.O=C(Cc1cc(F)c(F)c(F)c1)C1CCn2ncc(I)c2C1.

What is the InChIKey of 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile?

The InChIKey is ZWJDBFZANBQOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2.C15H12F3IN2O.C9H19N.C6H7NO/c21-14-3-11(4-15(22)20(14)23)5-18(28)13-1-2-27-16(7-13)17(9-25-27)26-10-12(8-24)6-19(26)29;16-10-3-8(4-11(17)15(10)18)5-14(22)9-1-2-21-13(6-9)12(19)7-20-21;1-3-8-6-4-5-7-9(8)10-2;7-4-5-1-2-6(8)3-5/h3-4,9,12-13H,1-2,5-7,10H2;3-4,7,9H,1-2,5-6H2;8-10H,3-7H2,1-2H3;5H,1-3H2.

What are the key properties of 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile?

2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 1072.93 g/mol, XLogP of 8.88, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-methylcyclohexan-1-amine;1-(3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-2-(3,4,5-trifluorophenyl)ethanone;3-oxocyclopentane-1-carbonitrile;5-oxo-1-[5-[2-(3,4,5-trifluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 162238343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).