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

C30H30ClFN4O4 — CID 134296865

IUPAC6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4nc(C(=O)O)ccc4F)CC3(C)C)oc12
InChIInChI=1S/C30H30ClFN4O4/c1-29(2,3)19-14-22(17-6-8-18(31)9-7-17)33-23-15-24(40-25(19)23)27(37)36-13-12-35(16-30(36,4)5)26-20(32)10-11-21(34-26)28(38)39/h6-11,14-15H,12-13,16H2,1-5H3,(H,38,39)
InChIKeyMLPOAKQVENJMDD-UHFFFAOYSA-N
MW565.05 g/mol
LogP6.42
Rot. Bonds4

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

6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid (PubChem CID 134296865) has the molecular formula C30H30ClFN4O4 and a molecular weight of 565.05 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
PubChem CID134296865
Molecular FormulaC30H30ClFN4O4
Molecular Weight565.05 g/mol
Exact Mass564.19
IUPAC Name6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4nc(C(=O)O)ccc4F)CC3(C)C)oc12
InChIInChI=1S/C30H30ClFN4O4/c1-29(2,3)19-14-22(17-6-8-18(31)9-7-17)33-23-15-24(40-25(19)23)27(37)36-13-12-35(16-30(36,4)5)26-20(32)10-11-21(34-26)28(38)39/h6-11,14-15H,12-13,16H2,1-5H3,(H,38,39)
InChIKeyMLPOAKQVENJMDD-UHFFFAOYSA-N
XLogP6.42
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid (CID 134296865) is 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4nc(C(=O)O)ccc4F)CC3(C)C)oc12.
What is the InChIKey of 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
The InChIKey is MLPOAKQVENJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O4/c1-29(2,3)19-14-22(17-6-8-18(31)9-7-17)33-23-15-24(40-25(19)23)27(37)36-13-12-35(16-30(36,4)5)26-20(32)10-11-21(34-26)28(38)39/h6-11,14-15H,12-13,16H2,1-5H3,(H,38,39).
What are the key properties of 6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid?
6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid has a molecular weight of 565.05 g/mol, XLogP of 6.42, 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-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 134296865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).