N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C27H35FN8O4Si — CID 71288171

IUPACN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nc(CO)n4cc(F)ccc34)nc12)C(=O)N1CC(N)C1
InChIInChI=1S/C27H35FN8O4Si/c1-16(27(39)34-11-18(29)12-34)31-26(38)19-13-35(15-40-7-8-41(2,3)4)25-23(19)32-20(9-30-25)24-21-6-5-17(28)10-36(21)22(14-37)33-24/h5-6,9-10,13,16,18,37H,7-8,11-12,14-15,29H2,1-4H3,(H,31,38)/t16-/m1/s1
InChIKeyOUDBEDZLYLILGP-MRXNPFEDSA-N
MW582.71 g/mol
LogP1.98
Rot. Bonds10

About N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288171) has the molecular formula C27H35FN8O4Si and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71288171
Molecular FormulaC27H35FN8O4Si
Molecular Weight582.71 g/mol
Exact Mass582.25
IUPAC NameN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nc(CO)n4cc(F)ccc34)nc12)C(=O)N1CC(N)C1
InChIInChI=1S/C27H35FN8O4Si/c1-16(27(39)34-11-18(29)12-34)31-26(38)19-13-35(15-40-7-8-41(2,3)4)25-23(19)32-20(9-30-25)24-21-6-5-17(28)10-36(21)22(14-37)33-24/h5-6,9-10,13,16,18,37H,7-8,11-12,14-15,29H2,1-4H3,(H,31,38)/t16-/m1/s1
InChIKeyOUDBEDZLYLILGP-MRXNPFEDSA-N
XLogP1.98
TPSA152.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)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-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288171) is N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)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-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)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-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nc(CO)n4cc(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-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is OUDBEDZLYLILGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H35FN8O4Si/c1-16(27(39)34-11-18(29)12-34)31-26(38)19-13-35(15-40-7-8-41(2,3)4)25-23(19)32-20(9-30-25)24-21-6-5-17(28)10-36(21)22(14-37)33-24/h5-6,9-10,13,16,18,37H,7-8,11-12,14-15,29H2,1-4H3,(H,31,38)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-[6-fluoro-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-3-(hydroxymethyl)imidazo[1,5-a]pyridin-1-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).