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

C30H30ClFN8O2 — CID 134296888

About [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-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-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 134296888) has the molecular formula C30H30ClFN8O2 and a molecular weight of 589.08 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-(2H-tetrazol-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-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone
• PubChem CID: 134296888
• Molecular Formula: C30H30ClFN8O2
• Molecular Weight: 589.08 g/mol
• Exact Mass: 588.22
• IUPAC Name: [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(-c5nn[nH]n5)cn4)CC3(C)C)oc12
• InChI: InChI=1S/C30H30ClFN8O2/c1-29(2,3)19-13-22(17-6-8-20(31)21(32)12-17)34-23-14-24(42-26(19)23)28(41)40-11-10-39(16-30(40,4)5)25-9-7-18(15-33-25)27-35-37-38-36-27/h6-9,12-15H,10-11,16H2,1-5H3,(H,35,36,37,38)
• InChIKey: AKUAMCVHYLAQDF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 116.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.08
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
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-(2H-tetrazol-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-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 134296888) is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[5-(2H-tetrazol-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-(2H-tetrazol-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-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(-c5nn[nH]n5)cn4)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-[5-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone?

The InChIKey is AKUAMCVHYLAQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN8O2/c1-29(2,3)19-13-22(17-6-8-20(31)21(32)12-17)34-23-14-24(42-26(19)23)28(41)40-11-10-39(16-30(40,4)5)25-9-7-18(15-33-25)27-35-37-38-36-27/h6-9,12-15H,10-11,16H2,1-5H3,(H,35,36,37,38).

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-(2H-tetrazol-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-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 589.08 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 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-(2H-tetrazol-5-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 134296888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).