2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C17H16ClFN4O4 — CID 118265503

IUPAC2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(Oc1cnc2[nH]cc(C(=O)O)c2n1)c1c(OCCN)ccc(F)c1Cl
InChIInChI=1S/C17H16ClFN4O4/c1-8(13-11(26-5-4-20)3-2-10(19)14(13)18)27-12-7-22-16-15(23-12)9(6-21-16)17(24)25/h2-3,6-8H,4-5,20H2,1H3,(H,21,22)(H,24,25)
InChIKeySPCQEDHNFPQLEQ-UHFFFAOYSA-N
MW394.79 g/mol
LogP2.93
Rot. Bonds7

About 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 118265503) has the molecular formula C17H16ClFN4O4 and a molecular weight of 394.79 g/mol. Its IUPAC name is 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID118265503
Molecular FormulaC17H16ClFN4O4
Molecular Weight394.79 g/mol
Exact Mass394.08
IUPAC Name2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(Oc1cnc2[nH]cc(C(=O)O)c2n1)c1c(OCCN)ccc(F)c1Cl
InChIInChI=1S/C17H16ClFN4O4/c1-8(13-11(26-5-4-20)3-2-10(19)14(13)18)27-12-7-22-16-15(23-12)9(6-21-16)17(24)25/h2-3,6-8H,4-5,20H2,1H3,(H,21,22)(H,24,25)
InChIKeySPCQEDHNFPQLEQ-UHFFFAOYSA-N
XLogP2.93
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 118265503) is 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(Oc1cnc2[nH]cc(C(=O)O)c2n1)c1c(OCCN)ccc(F)c1Cl.
What is the InChIKey of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is SPCQEDHNFPQLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4/c1-8(13-11(26-5-4-20)3-2-10(19)14(13)18)27-12-7-22-16-15(23-12)9(6-21-16)17(24)25/h2-3,6-8H,4-5,20H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 394.79 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 118265503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).