2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C17H12FN3O4S — CID 11494496

IUPAC2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C17H12FN3O4S/c1-10-14(8-16(22)23)13-3-2-6-20-17(13)21(10)26(24,25)12-4-5-15(18)11(7-12)9-19/h2-7H,8H2,1H3,(H,22,23)
InChIKeyXRMUPVMLIVXXAW-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.22
Rot. Bonds4

About 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11494496) has the molecular formula C17H12FN3O4S and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11494496
Molecular FormulaC17H12FN3O4S
Molecular Weight373.37 g/mol
Exact Mass373.05
IUPAC Name2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C17H12FN3O4S/c1-10-14(8-16(22)23)13-3-2-6-20-17(13)21(10)26(24,25)12-4-5-15(18)11(7-12)9-19/h2-7H,8H2,1H3,(H,22,23)
InChIKeyXRMUPVMLIVXXAW-UHFFFAOYSA-N
XLogP2.22
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11494496) is 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is XRMUPVMLIVXXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4S/c1-10-14(8-16(22)23)13-3-2-6-20-17(13)21(10)26(24,25)12-4-5-15(18)11(7-12)9-19/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 373.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-4-fluorophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11494496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).