3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid

C21H20FN7O3 — CID 71279738

IUPAC3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)O)C4)c3n2)c2ccc(F)cc21
InChIInChI=1S/C21H20FN7O3/c1-21(5-6-29(10-21)20(31)32)26-19(30)13-8-23-18-17(13)25-14(9-24-18)16-12-4-3-11(22)7-15(12)28(2)27-16/h3-4,7-9H,5-6,10H2,1-2H3,(H,23,24)(H,26,30)(H,31,32)
InChIKeyKNBXPJCJRVUBPI-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.52
Rot. Bonds3

About 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid

3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid (PubChem CID 71279738) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid
PubChem CID71279738
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC Name3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)O)C4)c3n2)c2ccc(F)cc21
InChIInChI=1S/C21H20FN7O3/c1-21(5-6-29(10-21)20(31)32)26-19(30)13-8-23-18-17(13)25-14(9-24-18)16-12-4-3-11(22)7-15(12)28(2)27-16/h3-4,7-9H,5-6,10H2,1-2H3,(H,23,24)(H,26,30)(H,31,32)
InChIKeyKNBXPJCJRVUBPI-UHFFFAOYSA-N
XLogP2.52
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid (CID 71279738) is 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid is Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)O)C4)c3n2)c2ccc(F)cc21.
What is the InChIKey of 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid?
The InChIKey is KNBXPJCJRVUBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-21(5-6-29(10-21)20(31)32)26-19(30)13-8-23-18-17(13)25-14(9-24-18)16-12-4-3-11(22)7-15(12)28(2)27-16/h3-4,7-9H,5-6,10H2,1-2H3,(H,23,24)(H,26,30)(H,31,32).
What are the key properties of 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid?
3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71279738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).