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

C28H31FN6O3 — CID 122573903

About [7-tert-butyl-5-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 122573903) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 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-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 122573903
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
• SMILES: Cc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)c5ncn[nH]5)CC4(C)C)cc3n2)ccc1F
• InChI: InChI=1S/C28H31FN6O3/c1-16-11-17(7-8-19(16)29)20-12-18(27(2,3)4)23-21(32-20)13-22(38-23)25(36)35-10-9-34(14-28(35,5)6)26(37)24-30-15-31-33-24/h7-8,11-13,15H,9-10,14H2,1-6H3,(H,30,31,33)
• InChIKey: FMRBMZMKDYCCMW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.73
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-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone (CID 122573903) is [7-tert-butyl-5-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone is Cc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)c5ncn[nH]5)CC4(C)C)cc3n2)ccc1F.

What is the InChIKey of [7-tert-butyl-5-(4-fluoro-3-methylphenyl)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 FMRBMZMKDYCCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-16-11-17(7-8-19(16)29)20-12-18(27(2,3)4)23-21(32-20)13-22(38-23)25(36)35-10-9-34(14-28(35,5)6)26(37)24-30-15-31-33-24/h7-8,11-13,15H,9-10,14H2,1-6H3,(H,30,31,33).

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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone?

[7-tert-butyl-5-(4-fluoro-3-methylphenyl)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 518.59 g/mol, XLogP of 4.73, 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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122573903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).