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

C29H32ClN5O3 — CID 134296615

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

[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 134296615) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 134296615
• Molecular Formula: C29H32ClN5O3
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.22
• IUPAC Name: [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone
• SMILES: Cc1ncc(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)[nH]1
• InChI: InChI=1S/C29H32ClN5O3/c1-17-31-15-23(32-17)26(36)34-11-12-35(29(5,6)16-34)27(37)24-14-22-25(38-24)20(28(2,3)4)13-21(33-22)18-7-9-19(30)10-8-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,31,32)
• InChIKey: KBRFWJLHPKSLCQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone (CID 134296615) is [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone is Cc1ncc(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)[nH]1.

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

The InChIKey is KBRFWJLHPKSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-17-31-15-23(32-17)26(36)34-11-12-35(29(5,6)16-34)27(37)24-14-22-25(38-24)20(28(2,3)4)13-21(33-22)18-7-9-19(30)10-8-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,31,32).

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

[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 534.06 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134296615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).