[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone

C26H27FN6O3 — CID 134296597

About [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone

[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone (PubChem CID 134296597) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone
• PubChem CID: 134296597
• Molecular Formula: C26H27FN6O3
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.21
• IUPAC Name: [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12
• InChI: InChI=1S/C26H27FN6O3/c1-15(2)18-11-19(16-5-7-17(27)8-6-16)30-20-12-21(36-22(18)20)24(34)33-10-9-32(13-26(33,3)4)25(35)23-28-14-29-31-23/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,29,31)
• InChIKey: MGXXRQLMGIEGCN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

The IUPAC name of [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone (CID 134296597) is [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone.

What is the SMILES notation for [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

The canonical SMILES for [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12.

What is the InChIKey of [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

The InChIKey is MGXXRQLMGIEGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-15(2)18-11-19(16-5-7-17(27)8-6-16)30-20-12-21(36-22(18)20)24(34)33-10-9-32(13-26(33,3)4)25(35)23-28-14-29-31-23/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,29,31).

What are the key properties of [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone has a molecular weight of 490.54 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone is sourced from PubChem (CID 134296597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).