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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Related Compounds

2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 70640245
2-[6-cyano-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 71106371
2-[6-morpholin-4-yl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid;hydrochloride
CID 157185929
2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 71102833
2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 59559456
2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol
CID 71106472
2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde
CID 89008322
2-[4,7-dichloro-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 70640058
2-[6-fluoro-2-oxo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
CID 58380675
1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine
CID 70828941
2-[1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]acetic acid
CID 67333338
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 59559513

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).