2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C20H20FN3O5S — CID 67219323

IUPAC2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C20H20FN3O5S/c1-13-16(12-19(25)26)15-3-2-6-22-20(15)24(13)30(27,28)14-4-5-18(17(21)11-14)23-7-9-29-10-8-23/h2-6,11H,7-10,12H2,1H3,(H,25,26)
InChIKeyGICWZXQJWITLSS-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.18
Rot. Bonds5

About 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 67219323) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID67219323
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C20H20FN3O5S/c1-13-16(12-19(25)26)15-3-2-6-22-20(15)24(13)30(27,28)14-4-5-18(17(21)11-14)23-7-9-29-10-8-23/h2-6,11H,7-10,12H2,1H3,(H,25,26)
InChIKeyGICWZXQJWITLSS-UHFFFAOYSA-N
XLogP2.18
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 67219323) is 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is GICWZXQJWITLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-13-16(12-19(25)26)15-3-2-6-22-20(15)24(13)30(27,28)14-4-5-18(17(21)11-14)23-7-9-29-10-8-23/h2-6,11H,7-10,12H2,1H3,(H,25,26).
What are the key properties of 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 433.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-morpholin-4-ylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67219323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).