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

C31H32ClFN4O4 — CID 134296775

IUPAC6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C31H32ClFN4O4/c1-17-11-19(29(39)40)15-34-27(17)36-9-10-37(31(5,6)16-36)28(38)25-14-24-26(41-25)20(30(2,3)4)13-23(35-24)18-7-8-21(32)22(33)12-18/h7-8,11-15H,9-10,16H2,1-6H3,(H,39,40)
InChIKeyZMMXFMSIMUIYSA-UHFFFAOYSA-N
MW579.07 g/mol
LogP6.73
Rot. Bonds4

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

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 134296775) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID134296775
Molecular FormulaC31H32ClFN4O4
Molecular Weight579.07 g/mol
Exact Mass578.21
IUPAC Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C31H32ClFN4O4/c1-17-11-19(29(39)40)15-34-27(17)36-9-10-37(31(5,6)16-36)28(38)25-14-24-26(41-25)20(30(2,3)4)13-23(35-24)18-7-8-21(32)22(33)12-18/h7-8,11-15H,9-10,16H2,1-6H3,(H,39,40)
InChIKeyZMMXFMSIMUIYSA-UHFFFAOYSA-N
XLogP6.73
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 134296775) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1.
What is the InChIKey of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is ZMMXFMSIMUIYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-17-11-19(29(39)40)15-34-27(17)36-9-10-37(31(5,6)16-36)28(38)25-14-24-26(41-25)20(30(2,3)4)13-23(35-24)18-7-8-21(32)22(33)12-18/h7-8,11-15H,9-10,16H2,1-6H3,(H,39,40).
What are the key properties of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 579.07 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 134296775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).