N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H21FN8O2 — CID 71288259

IUPACN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(N)C1
InChIInChI=1S/C21H21FN8O2/c1-10(21(32)30-8-12(23)9-30)26-20(31)14-6-24-19-18(14)27-15(7-25-19)17-13-4-3-11(22)5-16(13)29(2)28-17/h3-7,10,12H,8-9,23H2,1-2H3,(H,24,25)(H,26,31)/t10-/m1/s1
InChIKeyQPWUHQNAXZQWOR-SNVBAGLBSA-N
MW436.45 g/mol
LogP0.94
Rot. Bonds4

About N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288259) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71288259
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC NameN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(N)C1
InChIInChI=1S/C21H21FN8O2/c1-10(21(32)30-8-12(23)9-30)26-20(31)14-6-24-19-18(14)27-15(7-25-19)17-13-4-3-11(22)5-16(13)29(2)28-17/h3-7,10,12H,8-9,23H2,1-2H3,(H,24,25)(H,26,31)/t10-/m1/s1
InChIKeyQPWUHQNAXZQWOR-SNVBAGLBSA-N
XLogP0.94
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288259) is N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(N)C1.
What is the InChIKey of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is QPWUHQNAXZQWOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-10(21(32)30-8-12(23)9-30)26-20(31)14-6-24-19-18(14)27-15(7-25-19)17-13-4-3-11(22)5-16(13)29(2)28-17/h3-7,10,12H,8-9,23H2,1-2H3,(H,24,25)(H,26,31)/t10-/m1/s1.
What are the key properties of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).