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

C22H21F2N7O3 — CID 71288348

IUPACN-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](O)[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(F)C1
InChIInChI=1S/C22H21F2N7O3/c1-10(32)17(22(34)31-8-12(24)9-31)28-21(33)14-6-25-20-19(14)27-15(7-26-20)18-13-4-3-11(23)5-16(13)30(2)29-18/h3-7,10,12,17,32H,8-9H2,1-2H3,(H,25,26)(H,28,33)/t10-,17-/m1/s1
InChIKeyFMHCLCSGOWMDPZ-BMLIUANNSA-N
MW469.45 g/mol
LogP1.31
Rot. Bonds5

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

N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288348) has the molecular formula C22H21F2N7O3 and a molecular weight of 469.45 g/mol. Its IUPAC name is N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71288348
Molecular FormulaC22H21F2N7O3
Molecular Weight469.45 g/mol
Exact Mass469.17
IUPAC NameN-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](O)[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(F)C1
InChIInChI=1S/C22H21F2N7O3/c1-10(32)17(22(34)31-8-12(24)9-31)28-21(33)14-6-25-20-19(14)27-15(7-26-20)18-13-4-3-11(23)5-16(13)30(2)29-18/h3-7,10,12,17,32H,8-9H2,1-2H3,(H,25,26)(H,28,33)/t10-,17-/m1/s1
InChIKeyFMHCLCSGOWMDPZ-BMLIUANNSA-N
XLogP1.31
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288348) is N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-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,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@@H](O)[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(F)C1.
What is the InChIKey of N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is FMHCLCSGOWMDPZ-BMLIUANNSA-N. The full InChI is InChI=1S/C22H21F2N7O3/c1-10(32)17(22(34)31-8-12(24)9-31)28-21(33)14-6-25-20-19(14)27-15(7-26-20)18-13-4-3-11(23)5-16(13)30(2)29-18/h3-7,10,12,17,32H,8-9H2,1-2H3,(H,25,26)(H,28,33)/t10-,17-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 469.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(3-fluoroazetidin-1-yl)-3-hydroxy-1-oxobutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).