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

C31H32ClFN4O5 — CID 134296892

IUPAC6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O
InChIInChI=1S/C31H32ClFN4O5/c1-30(2,3)19-12-22(17-7-8-20(32)21(33)11-17)35-23-13-25(42-27(19)23)28(38)37-10-9-36(16-31(37,4)5)26-14-24(41-6)18(15-34-26)29(39)40/h7-8,11-15H,9-10,16H2,1-6H3,(H,39,40)
InChIKeyTZAAOUOBHMFDTD-UHFFFAOYSA-N
MW595.07 g/mol
LogP6.43
Rot. Bonds5

About 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methoxypyridine-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]-4-methoxypyridine-3-carboxylic acid (PubChem CID 134296892) has the molecular formula C31H32ClFN4O5 and a molecular weight of 595.07 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]-4-methoxypyridine-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]-4-methoxypyridine-3-carboxylic acid
PubChem CID134296892
Molecular FormulaC31H32ClFN4O5
Molecular Weight595.07 g/mol
Exact Mass594.20
IUPAC Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O
InChIInChI=1S/C31H32ClFN4O5/c1-30(2,3)19-12-22(17-7-8-20(32)21(33)11-17)35-23-13-25(42-27(19)23)28(38)37-10-9-36(16-31(37,4)5)26-14-24(41-6)18(15-34-26)29(39)40/h7-8,11-15H,9-10,16H2,1-6H3,(H,39,40)
InChIKeyTZAAOUOBHMFDTD-UHFFFAOYSA-N
XLogP6.43
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methoxypyridine-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]-4-methoxypyridine-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]-4-methoxypyridine-3-carboxylic acid (CID 134296892) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methoxypyridine-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]-4-methoxypyridine-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]-4-methoxypyridine-3-carboxylic acid is COc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)ncc1C(=O)O.
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]-4-methoxypyridine-3-carboxylic acid?
The InChIKey is TZAAOUOBHMFDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c1-30(2,3)19-12-22(17-7-8-20(32)21(33)11-17)35-23-13-25(42-27(19)23)28(38)37-10-9-36(16-31(37,4)5)26-14-24(41-6)18(15-34-26)29(39)40/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]-4-methoxypyridine-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]-4-methoxypyridine-3-carboxylic acid has a molecular weight of 595.07 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 134296892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).