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

C29H29ClFN5O4 — CID 134296833

IUPAC2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4nccc(C(=O)O)n4)CC3(C)C)oc12
InChIInChI=1S/C29H29ClFN5O4/c1-28(2,3)17-13-21(16-6-7-18(30)19(31)12-16)33-22-14-23(40-24(17)22)25(37)36-11-10-35(15-29(36,4)5)27-32-9-8-20(34-27)26(38)39/h6-9,12-14H,10-11,15H2,1-5H3,(H,38,39)
InChIKeyXTDMANXFUBZVFH-UHFFFAOYSA-N
MW566.03 g/mol
LogP5.81
Rot. Bonds4

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

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 134296833) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID134296833
Molecular FormulaC29H29ClFN5O4
Molecular Weight566.03 g/mol
Exact Mass565.19
IUPAC Name2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4nccc(C(=O)O)n4)CC3(C)C)oc12
InChIInChI=1S/C29H29ClFN5O4/c1-28(2,3)17-13-21(16-6-7-18(30)19(31)12-16)33-22-14-23(40-24(17)22)25(37)36-11-10-35(15-29(36,4)5)27-32-9-8-20(34-27)26(38)39/h6-9,12-14H,10-11,15H2,1-5H3,(H,38,39)
InChIKeyXTDMANXFUBZVFH-UHFFFAOYSA-N
XLogP5.81
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.03
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid (CID 134296833) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4nccc(C(=O)O)n4)CC3(C)C)oc12.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is XTDMANXFUBZVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-28(2,3)17-13-21(16-6-7-18(30)19(31)12-16)33-22-14-23(40-24(17)22)25(37)36-11-10-35(15-29(36,4)5)27-32-9-8-20(34-27)26(38)39/h6-9,12-14H,10-11,15H2,1-5H3,(H,38,39).
What are the key properties of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid?
2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 566.03 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 134296833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).