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

C29H29ClFN9O2 — CID 134296725

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)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 134296725) has the molecular formula C29H29ClFN9O2 and a molecular weight of 590.06 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-[5-(2H-tetrazol-5-yl)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 134296725
• Molecular Formula: C29H29ClFN9O2
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.21
• 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)pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ncc(-c5nn[nH]n5)cn4)CC3(C)C)oc12
• InChI: InChI=1S/C29H29ClFN9O2/c1-28(2,3)18-11-21(16-6-7-19(30)20(31)10-16)34-22-12-23(42-24(18)22)26(41)40-9-8-39(15-29(40,4)5)27-32-13-17(14-33-27)25-35-37-38-36-25/h6-7,10-14H,8-9,15H2,1-5H3,(H,35,36,37,38)
• InChIKey: LMSJLTPDYKEBJP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 129.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 134296725) 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)pyrimidin-2-yl]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)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]methanone is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ncc(-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)pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is LMSJLTPDYKEBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN9O2/c1-28(2,3)18-11-21(16-6-7-19(30)20(31)10-16)34-22-12-23(42-24(18)22)26(41)40-9-8-39(15-29(40,4)5)27-32-13-17(14-33-27)25-35-37-38-36-25/h6-7,10-14H,8-9,15H2,1-5H3,(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)pyrimidin-2-yl]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)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 590.06 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134296725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).