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

C27H28ClFN6O3 — CID 122574139

About [7-tert-butyl-5-(4-chloro-3-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-chloro-3-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 122574139) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-chloro-3-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-chloro-3-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: 122574139
• Molecular Formula: C27H28ClFN6O3
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.19
• IUPAC Name: [7-tert-butyl-5-(4-chloro-3-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(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12
• InChI: InChI=1S/C27H28ClFN6O3/c1-26(2,3)16-11-19(15-6-7-17(28)18(29)10-15)32-20-12-21(38-22(16)20)24(36)35-9-8-34(13-27(35,4)5)25(37)23-30-14-31-33-23/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,30,31,33)
• InChIKey: HGFFYVNVLIVUKO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4-chloro-3-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-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone (CID 122574139) is [7-tert-butyl-5-(4-chloro-3-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-chloro-3-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-chloro-3-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(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12.

What is the InChIKey of [7-tert-butyl-5-(4-chloro-3-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 HGFFYVNVLIVUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-26(2,3)16-11-19(15-6-7-17(28)18(29)10-15)32-20-12-21(38-22(16)20)24(36)35-9-8-34(13-27(35,4)5)25(37)23-30-14-31-33-23/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,30,31,33).

What are the key properties of [7-tert-butyl-5-(4-chloro-3-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-chloro-3-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 539.01 g/mol, XLogP of 5.08, 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-chloro-3-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 122574139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).