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

C27H29FN6O3 — CID 134296599

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

[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 134296599) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 134296599
• Molecular Formula: C27H29FN6O3
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.23
• IUPAC Name: [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12
• InChI: InChI=1S/C27H29FN6O3/c1-26(2,3)18-12-19(16-6-8-17(28)9-7-16)31-20-13-21(37-22(18)20)24(35)34-11-10-33(14-27(34,4)5)25(36)23-29-15-30-32-23/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,29,30,32)
• InChIKey: FLSHOZUIXJEDCV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone (CID 134296599) is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone.

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

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

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

The InChIKey is FLSHOZUIXJEDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-26(2,3)18-12-19(16-6-8-17(28)9-7-16)31-20-13-21(37-22(18)20)24(35)34-11-10-33(14-27(34,4)5)25(36)23-29-15-30-32-23/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,29,30,32).

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

[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 504.57 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134296599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).