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

C29H30ClFN4O2 — CID 122574189

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

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 122574189) has the molecular formula C29H30ClFN4O2 and a molecular weight of 521.04 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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone
• PubChem CID: 122574189
• Molecular Formula: C29H30ClFN4O2
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.20
• IUPAC Name: [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyridin-3-ylpiperazin-1-yl)methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cccnc4)CC3(C)C)oc12
• InChI: InChI=1S/C29H30ClFN4O2/c1-28(2,3)20-14-23(18-8-9-21(30)22(31)13-18)33-24-15-25(37-26(20)24)27(36)35-12-11-34(17-29(35,4)5)19-7-6-10-32-16-19/h6-10,13-16H,11-12,17H2,1-5H3
• InChIKey: UWDUWMFGMJTEGO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	6.72
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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone (CID 122574189) is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-1-yl)methanone is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cccnc4)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-pyridin-3-ylpiperazin-1-yl)methanone?

The InChIKey is UWDUWMFGMJTEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-28(2,3)20-14-23(18-8-9-21(30)22(31)13-18)33-24-15-25(37-26(20)24)27(36)35-12-11-34(17-29(35,4)5)19-7-6-10-32-16-19/h6-10,13-16H,11-12,17H2,1-5H3.

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-pyridin-3-ylpiperazin-1-yl)methanone?

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethyl-4-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 521.04 g/mol, XLogP of 6.72, 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-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 122574189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).