[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone

C30H32ClFN4O2 — CID 134296913

About [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 134296913) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone
• PubChem CID: 134296913
• Molecular Formula: C30H32ClFN4O2
• Molecular Weight: 535.06 g/mol
• Exact Mass: 534.22
• IUPAC Name: [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone
• SMILES: Cc1cccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n1
• InChI: InChI=1S/C30H32ClFN4O2/c1-18-8-7-9-26(33-18)35-12-13-36(30(5,6)17-35)28(37)25-16-24-27(38-25)20(29(2,3)4)15-23(34-24)19-10-11-21(31)22(32)14-19/h7-11,14-16H,12-13,17H2,1-6H3
• InChIKey: VGIRVZYFNJVLKL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone (CID 134296913) is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n1.

What is the InChIKey of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone?

The InChIKey is VGIRVZYFNJVLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2/c1-18-8-7-9-26(33-18)35-12-13-36(30(5,6)17-35)28(37)25-16-24-27(38-25)20(29(2,3)4)15-23(34-24)19-10-11-21(31)22(32)14-19/h7-11,14-16H,12-13,17H2,1-6H3.

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-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone?

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 535.06 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-(6-methyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134296913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).