methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C25H27F3N6O4 — CID 137288533

About methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288533) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 137288533
• Molecular Formula: C25H27F3N6O4
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.20
• IUPAC Name: methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CCC3(O)C(F)(F)F)CC1
• InChI: InChI=1S/C25H27F3N6O4/c1-38-22(36)34-12-8-23(7-10-29,9-13-34)33-18-5-11-31-21(35)19(18)20(30)32-16-2-3-17-15(14-16)4-6-24(17,37)25(26,27)28/h2-3,5,11,14,37H,4,6-9,12-13H2,1H3,(H2,30,32)(H2,31,33,35)
• InChIKey: RKJYDCZTCSNWSM-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 156.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288533) is methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CCC3(O)C(F)(F)F)CC1.

What is the InChIKey of methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is RKJYDCZTCSNWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c1-38-22(36)34-12-8-23(7-10-29,9-13-34)33-18-5-11-31-21(35)19(18)20(30)32-16-2-3-17-15(14-16)4-6-24(17,37)25(26,27)28/h2-3,5,11,14,37H,4,6-9,12-13H2,1H3,(H2,30,32)(H2,31,33,35).

What are the key properties of methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 532.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(cyanomethyl)-4-[[3-[N'-[1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).