1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide

C25H27FN6O3 — CID 166883035

About 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide (PubChem CID 166883035) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide
• PubChem CID: 166883035
• Molecular Formula: C25H27FN6O3
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.21
• IUPAC Name: 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide
• SMILES: CCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC=O)n4)C(F)C3)cc2)o1
• InChI: InChI=1S/C25H27FN6O3/c1-2-19-7-8-21(35-19)18-5-3-17(4-6-18)13-31-12-10-25(9-11-27,22(26)15-31)32-14-20(23(28)34)24(30-32)29-16-33/h3-8,14,16,22H,2,9-10,12-13,15H2,1H3,(H2,28,34)(H,29,30,33)
• InChIKey: SJXZEPOHKCMVTQ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 130.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide?

The IUPAC name of 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide (CID 166883035) is 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide?

The canonical SMILES for 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide is CCc1ccc(-c2ccc(CN3CCC(CC#N)(n4cc(C(N)=O)c(NC=O)n4)C(F)C3)cc2)o1.

What is the InChIKey of 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide?

The InChIKey is SJXZEPOHKCMVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-2-19-7-8-21(35-19)18-5-3-17(4-6-18)13-31-12-10-25(9-11-27,22(26)15-31)32-14-20(23(28)34)24(30-32)29-16-33/h3-8,14,16,22H,2,9-10,12-13,15H2,1H3,(H2,28,34)(H,29,30,33).

What are the key properties of 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide?

1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-[[4-(5-ethylfuran-2-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]-3-formamidopyrazole-4-carboxamide is sourced from PubChem (CID 166883035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).