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

C20H18F2N6O2 — CID 71280510

IUPAC2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(-c3nn(CCN4CC[C@H](F)C4)c4cc(F)ccc34)nc12
InChIInChI=1S/C20H18F2N6O2/c21-11-1-2-13-16(7-11)28(6-5-27-4-3-12(22)10-27)26-17(13)15-9-24-19-18(25-15)14(8-23-19)20(29)30/h1-2,7-9,12H,3-6,10H2,(H,23,24)(H,29,30)/t12-/m0/s1
InChIKeyUYIPEQWKAWXECA-LBPRGKRZSA-N
MW412.40 g/mol
LogP2.86
Rot. Bonds5

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

2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280510) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71280510
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(-c3nn(CCN4CC[C@H](F)C4)c4cc(F)ccc34)nc12
InChIInChI=1S/C20H18F2N6O2/c21-11-1-2-13-16(7-11)28(6-5-27-4-3-12(22)10-27)26-17(13)15-9-24-19-18(25-15)14(8-23-19)20(29)30/h1-2,7-9,12H,3-6,10H2,(H,23,24)(H,29,30)/t12-/m0/s1
InChIKeyUYIPEQWKAWXECA-LBPRGKRZSA-N
XLogP2.86
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.86
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-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280510) is 2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is O=C(O)c1c[nH]c2ncc(-c3nn(CCN4CC[C@H](F)C4)c4cc(F)ccc34)nc12.
What is the InChIKey of 2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is UYIPEQWKAWXECA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c21-11-1-2-13-16(7-11)28(6-5-27-4-3-12(22)10-27)26-17(13)15-9-24-19-18(25-15)14(8-23-19)20(29)30/h1-2,7-9,12H,3-6,10H2,(H,23,24)(H,29,30)/t12-/m0/s1.
What are the key properties of 2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 412.40 g/mol, XLogP of 2.86, 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-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).