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

C29H33FN6O3 — CID 134296607

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

[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 134296607) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 134296607
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
• SMILES: Cc1nc(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(F)c(C)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n[nH]1
• InChI: InChI=1S/C29H33FN6O3/c1-16-12-18(8-9-20(16)30)21-13-19(28(3,4)5)24-22(32-21)14-23(39-24)26(37)36-11-10-35(15-29(36,6)7)27(38)25-31-17(2)33-34-25/h8-9,12-14H,10-11,15H2,1-7H3,(H,31,33,34)
• InChIKey: ZSUAEGNWPIBGTO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone (CID 134296607) is [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone is Cc1nc(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(F)c(C)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n[nH]1.

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

The InChIKey is ZSUAEGNWPIBGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-16-12-18(8-9-20(16)30)21-13-19(28(3,4)5)24-22(32-21)14-23(39-24)26(37)36-11-10-35(15-29(36,6)7)27(38)25-31-17(2)33-34-25/h8-9,12-14H,10-11,15H2,1-7H3,(H,31,33,34).

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

[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 532.62 g/mol, XLogP of 5.04, 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-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134296607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).