N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C31H34F2N8O3Si — CID 67386628

IUPACN-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(=O)N[C@@H](C(=O)N2CC(C#N)C2)C2CC2)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21
InChIInChI=1S/C31H34F2N8O3Si/c1-45(2,3)9-8-44-18-41-15-22(30(42)38-27(20-4-5-20)31(43)39-13-19(11-34)14-39)28-29(41)35-12-24(37-28)25-16-40(17-36-25)26-10-21(32)6-7-23(26)33/h6-7,10,12,15-17,19-20,27H,4-5,8-9,13-14,18H2,1-3H3,(H,38,42)/t27-/m1/s1
InChIKeyIFFHXJCOPCPLDD-HHHXNRCGSA-N
MW632.75 g/mol
LogP4.36
Rot. Bonds11

About N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 67386628) has the molecular formula C31H34F2N8O3Si and a molecular weight of 632.75 g/mol. Its IUPAC name is N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID67386628
Molecular FormulaC31H34F2N8O3Si
Molecular Weight632.75 g/mol
Exact Mass632.25
IUPAC NameN-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(=O)N[C@@H](C(=O)N2CC(C#N)C2)C2CC2)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21
InChIInChI=1S/C31H34F2N8O3Si/c1-45(2,3)9-8-44-18-41-15-22(30(42)38-27(20-4-5-20)31(43)39-13-19(11-34)14-39)28-29(41)35-12-24(37-28)25-16-40(17-36-25)26-10-21(32)6-7-23(26)33/h6-7,10,12,15-17,19-20,27H,4-5,8-9,13-14,18H2,1-3H3,(H,38,42)/t27-/m1/s1
InChIKeyIFFHXJCOPCPLDD-HHHXNRCGSA-N
XLogP4.36
TPSA130.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 67386628) is N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[Si](C)(C)CCOCn1cc(C(=O)N[C@@H](C(=O)N2CC(C#N)C2)C2CC2)c2nc(-c3cn(-c4cc(F)ccc4F)cn3)cnc21.
What is the InChIKey of N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is IFFHXJCOPCPLDD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34F2N8O3Si/c1-45(2,3)9-8-44-18-41-15-22(30(42)38-27(20-4-5-20)31(43)39-13-19(11-34)14-39)28-29(41)35-12-24(37-28)25-16-40(17-36-25)26-10-21(32)6-7-23(26)33/h6-7,10,12,15-17,19-20,27H,4-5,8-9,13-14,18H2,1-3H3,(H,38,42)/t27-/m1/s1.
What are the key properties of N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 632.75 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 67386628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).