3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid

C26H27F3N4O4S — CID 10325203

IUPAC3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(SCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27F3N4O4S/c27-26(28,29)14-33-23(38-9-7-19-5-3-16-2-1-8-30-25(16)31-19)13-20(32-33)10-18(12-24(34)35)17-4-6-21-22(11-17)37-15-36-21/h3-6,11,13,18H,1-2,7-10,12,14-15H2,(H,30,31)(H,34,35)
InChIKeyYYEIBKHABKLMKH-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.06
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid (PubChem CID 10325203) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
PubChem CID10325203
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(SCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27F3N4O4S/c27-26(28,29)14-33-23(38-9-7-19-5-3-16-2-1-8-30-25(16)31-19)13-20(32-33)10-18(12-24(34)35)17-4-6-21-22(11-17)37-15-36-21/h3-6,11,13,18H,1-2,7-10,12,14-15H2,(H,30,31)(H,34,35)
InChIKeyYYEIBKHABKLMKH-UHFFFAOYSA-N
XLogP5.06
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid (CID 10325203) is 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid is O=C(O)CC(Cc1cc(SCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
The InChIKey is YYEIBKHABKLMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c27-26(28,29)14-33-23(38-9-7-19-5-3-16-2-1-8-30-25(16)31-19)13-20(32-33)10-18(12-24(34)35)17-4-6-21-22(11-17)37-15-36-21/h3-6,11,13,18H,1-2,7-10,12,14-15H2,(H,30,31)(H,34,35).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid has a molecular weight of 548.59 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10325203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).