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

C30H29Cl2FN4O4 — CID 134296750

IUPAC6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4nc(C(=O)O)ccc4Cl)CC3(C)C)oc12
InChIInChI=1S/C30H29Cl2FN4O4/c1-29(2,3)17-13-22(16-6-7-18(31)20(33)12-16)34-23-14-24(41-25(17)23)27(38)37-11-10-36(15-30(37,4)5)26-19(32)8-9-21(35-26)28(39)40/h6-9,12-14H,10-11,15H2,1-5H3,(H,39,40)
InChIKeyZDZBXBJHXYKVIS-UHFFFAOYSA-N
MW599.49 g/mol
LogP7.07
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-chloropyridine-2-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-chloropyridine-2-carboxylic acid (PubChem CID 134296750) has the molecular formula C30H29Cl2FN4O4 and a molecular weight of 599.49 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-chloropyridine-2-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-chloropyridine-2-carboxylic acid
PubChem CID134296750
Molecular FormulaC30H29Cl2FN4O4
Molecular Weight599.49 g/mol
Exact Mass598.15
IUPAC Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4nc(C(=O)O)ccc4Cl)CC3(C)C)oc12
InChIInChI=1S/C30H29Cl2FN4O4/c1-29(2,3)17-13-22(16-6-7-18(31)20(33)12-16)34-23-14-24(41-25(17)23)27(38)37-11-10-36(15-30(37,4)5)26-19(32)8-9-21(35-26)28(39)40/h6-9,12-14H,10-11,15H2,1-5H3,(H,39,40)
InChIKeyZDZBXBJHXYKVIS-UHFFFAOYSA-N
XLogP7.07
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.49
LogP ≤ 57.07
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-chloropyridine-2-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-chloropyridine-2-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-chloropyridine-2-carboxylic acid (CID 134296750) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-chloropyridine-2-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-chloropyridine-2-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-chloropyridine-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4nc(C(=O)O)ccc4Cl)CC3(C)C)oc12.
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-chloropyridine-2-carboxylic acid?
The InChIKey is ZDZBXBJHXYKVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2FN4O4/c1-29(2,3)17-13-22(16-6-7-18(31)20(33)12-16)34-23-14-24(41-25(17)23)27(38)37-11-10-36(15-30(37,4)5)26-19(32)8-9-21(35-26)28(39)40/h6-9,12-14H,10-11,15H2,1-5H3,(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-chloropyridine-2-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-chloropyridine-2-carboxylic acid has a molecular weight of 599.49 g/mol, XLogP of 7.07, 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-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 134296750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).