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

C32H33ClFN7O2 — CID 158670657

About [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-methyl-6-(4H-triazol-5-yl)-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-[5-methyl-6-(4H-triazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 158670657) has the molecular formula C32H33ClFN7O2 and a molecular weight of 602.11 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-[5-methyl-6-(4H-triazol-5-yl)-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-[5-methyl-6-(4H-triazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone
• PubChem CID: 158670657
• Molecular Formula: C32H33ClFN7O2
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.24
• IUPAC Name: [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-methyl-6-(4H-triazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nc1C1=NN=NC1
• InChI: InChI=1S/C32H33ClFN7O2/c1-18-7-10-27(37-28(18)25-16-35-39-38-25)40-11-12-41(32(5,6)17-40)30(42)26-15-24-29(43-26)20(31(2,3)4)14-23(36-24)19-8-9-21(33)22(34)13-19/h7-10,13-15H,11-12,16-17H2,1-6H3
• InChIKey: RAOZIQYLESCLOT-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 99.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[5-methyl-6-(4H-triazol-5-yl)-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-[5-methyl-6-(4H-triazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 158670657) is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-methyl-6-(4H-triazol-5-yl)-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-[5-methyl-6-(4H-triazol-5-yl)-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-[5-methyl-6-(4H-triazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nc1C1=NN=NC1.

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

The InChIKey is RAOZIQYLESCLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O2/c1-18-7-10-27(37-28(18)25-16-35-39-38-25)40-11-12-41(32(5,6)17-40)30(42)26-15-24-29(43-26)20(31(2,3)4)14-23(36-24)19-8-9-21(33)22(34)13-19/h7-10,13-15H,11-12,16-17H2,1-6H3.

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-[5-methyl-6-(4H-triazol-5-yl)-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-[5-methyl-6-(4H-triazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 602.11 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-[5-methyl-6-(4H-triazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158670657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).