2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C20H19FN6O2 — CID 71280632

IUPAC2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(-c3nn(CCN4CCCC4)c4cc(F)ccc34)nc12
InChIInChI=1S/C20H19FN6O2/c21-12-3-4-13-16(9-12)27(8-7-26-5-1-2-6-26)25-17(13)15-11-23-19-18(24-15)14(10-22-19)20(28)29/h3-4,9-11H,1-2,5-8H2,(H,22,23)(H,28,29)
InChIKeyISMVTDNQUZOOEI-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.91
Rot. Bonds5

About 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280632) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71280632
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(-c3nn(CCN4CCCC4)c4cc(F)ccc34)nc12
InChIInChI=1S/C20H19FN6O2/c21-12-3-4-13-16(9-12)27(8-7-26-5-1-2-6-26)25-17(13)15-11-23-19-18(24-15)14(10-22-19)20(28)29/h3-4,9-11H,1-2,5-8H2,(H,22,23)(H,28,29)
InChIKeyISMVTDNQUZOOEI-UHFFFAOYSA-N
XLogP2.91
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280632) is 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is O=C(O)c1c[nH]c2ncc(-c3nn(CCN4CCCC4)c4cc(F)ccc34)nc12.
What is the InChIKey of 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is ISMVTDNQUZOOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-12-3-4-13-16(9-12)27(8-7-26-5-1-2-6-26)25-17(13)15-11-23-19-18(24-15)14(10-22-19)20(28)29/h3-4,9-11H,1-2,5-8H2,(H,22,23)(H,28,29).
What are the key properties of 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 394.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).