3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid

C30H31ClFN5O4 — CID 134296893

About 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid

3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid (PubChem CID 134296893) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid
• PubChem CID: 134296893
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid
• SMILES: Cc1cc(C(=O)O)c(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nn1
• InChI: InChI=1S/C30H31ClFN5O4/c1-16-11-18(28(39)40)26(35-34-16)36-9-10-37(30(5,6)15-36)27(38)24-14-23-25(41-24)19(29(2,3)4)13-22(33-23)17-7-8-20(31)21(32)12-17/h7-8,11-14H,9-10,15H2,1-6H3,(H,39,40)
• InChIKey: NYVHOJDSRSUNHS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 112.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid?

The IUPAC name of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid (CID 134296893) is 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid.

What is the SMILES notation for 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid?

The canonical SMILES for 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid is Cc1cc(C(=O)O)c(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nn1.

What is the InChIKey of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid?

The InChIKey is NYVHOJDSRSUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-16-11-18(28(39)40)26(35-34-16)36-9-10-37(30(5,6)15-36)27(38)24-14-23-25(41-24)19(29(2,3)4)13-22(33-23)17-7-8-20(31)21(32)12-17/h7-8,11-14H,9-10,15H2,1-6H3,(H,39,40).

What are the key properties of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid?

3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid has a molecular weight of 580.06 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-6-methylpyridazine-4-carboxylic acid is sourced from PubChem (CID 134296893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).