2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid

C37H37ClFN3O5S — CID 175659135

IUPAC2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Sc1nccc2oc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C37H37ClFN3O5S/c1-23-27(12-13-30(34(23)38)46-21-20-42-18-16-41(2)17-19-42)32-33-29(47-35(32)24-8-10-26(39)11-9-24)14-15-40-36(33)48-31(37(43)44)22-25-6-4-5-7-28(25)45-3/h4-15,31H,16-22H2,1-3H3,(H,43,44)
InChIKeyOFUPFWUVUCPMIH-UHFFFAOYSA-N
MW690.24 g/mol
LogP7.69
Rot. Bonds12

About 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid

2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid (PubChem CID 175659135) has the molecular formula C37H37ClFN3O5S and a molecular weight of 690.24 g/mol. Its IUPAC name is 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid
PubChem CID175659135
Molecular FormulaC37H37ClFN3O5S
Molecular Weight690.24 g/mol
Exact Mass689.21
IUPAC Name2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Sc1nccc2oc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C37H37ClFN3O5S/c1-23-27(12-13-30(34(23)38)46-21-20-42-18-16-41(2)17-19-42)32-33-29(47-35(32)24-8-10-26(39)11-9-24)14-15-40-36(33)48-31(37(43)44)22-25-6-4-5-7-28(25)45-3/h4-15,31H,16-22H2,1-3H3,(H,43,44)
InChIKeyOFUPFWUVUCPMIH-UHFFFAOYSA-N
XLogP7.69
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.24
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid (CID 175659135) is 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(Sc1nccc2oc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O.
What is the InChIKey of 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is OFUPFWUVUCPMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN3O5S/c1-23-27(12-13-30(34(23)38)46-21-20-42-18-16-41(2)17-19-42)32-33-29(47-35(32)24-8-10-26(39)11-9-24)14-15-40-36(33)48-31(37(43)44)22-25-6-4-5-7-28(25)45-3/h4-15,31H,16-22H2,1-3H3,(H,43,44).
What are the key properties of 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid?
2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 690.24 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 175659135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).