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

C30H35FN6O2 — CID 134297003

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

[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone (PubChem CID 134297003) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone
• PubChem CID: 134297003
• Molecular Formula: C30H35FN6O2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.28
• IUPAC Name: [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone
• SMILES: C=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)c(C)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
• InChI: InChI=1S/C30H35FN6O2/c1-17-13-20(9-10-22(17)31)23-14-21(29(4,5)6)26-24(33-23)15-25(39-26)28(38)37-12-11-36(16-30(37,7)8)18(2)27-32-19(3)34-35-27/h9-10,13-15H,2,11-12,16H2,1,3-8H3,(H,32,34,35)
• InChIKey: RCIDUVUPHLYUNZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.87
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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone (CID 134297003) is [7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone is C=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)c(C)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1.

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

The InChIKey is RCIDUVUPHLYUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-17-13-20(9-10-22(17)31)23-14-21(29(4,5)6)26-24(33-23)15-25(39-26)28(38)37-12-11-36(16-30(37,7)8)18(2)27-32-19(3)34-35-27/h9-10,13-15H,2,11-12,16H2,1,3-8H3,(H,32,34,35).

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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone?

[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone has a molecular weight of 530.65 g/mol, XLogP of 5.87, 4 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-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 134297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).