2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid

C23H26FN3O5S — CID 59559330

IUPAC2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4cnccc34)CC2)c(F)c1
InChIInChI=1S/C23H26FN3O5S/c1-15(2)32-17-3-4-22(20(24)11-17)33(30,31)27-9-6-16(7-10-27)19-13-26(14-23(28)29)21-12-25-8-5-18(19)21/h3-5,8,11-13,15-16H,6-7,9-10,14H2,1-2H3,(H,28,29)
InChIKeyBYRSTYKHSROZON-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.62
Rot. Bonds7

About 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid

2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid (PubChem CID 59559330) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
PubChem CID59559330
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4cnccc34)CC2)c(F)c1
InChIInChI=1S/C23H26FN3O5S/c1-15(2)32-17-3-4-22(20(24)11-17)33(30,31)27-9-6-16(7-10-27)19-13-26(14-23(28)29)21-12-25-8-5-18(19)21/h3-5,8,11-13,15-16H,6-7,9-10,14H2,1-2H3,(H,28,29)
InChIKeyBYRSTYKHSROZON-UHFFFAOYSA-N
XLogP3.62
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid (CID 59559330) is 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)O)c4cnccc34)CC2)c(F)c1.
What is the InChIKey of 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
The InChIKey is BYRSTYKHSROZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-15(2)32-17-3-4-22(20(24)11-17)33(30,31)27-9-6-16(7-10-27)19-13-26(14-23(28)29)21-12-25-8-5-18(19)21/h3-5,8,11-13,15-16H,6-7,9-10,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid?
2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid has a molecular weight of 475.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 59559330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).