N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C27H33FN8O2Si — CID 86677963

IUPACN-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)N[C@@H]2CCN(CC#N)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C27H33FN8O2Si/c1-34-23-13-18(28)5-6-20(23)24(33-34)22-14-30-26-25(32-22)21(16-36(26)17-38-11-12-39(2,3)4)27(37)31-19-7-9-35(15-19)10-8-29/h5-6,13-14,16,19H,7,9-12,15,17H2,1-4H3,(H,31,37)/t19-/m1/s1
InChIKeyPJNLBQWRWNLHKT-LJQANCHMSA-N
MW548.70 g/mol
LogP3.76
Rot. Bonds9

About N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 86677963) has the molecular formula C27H33FN8O2Si and a molecular weight of 548.70 g/mol. Its IUPAC name is N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID86677963
Molecular FormulaC27H33FN8O2Si
Molecular Weight548.70 g/mol
Exact Mass548.25
IUPAC NameN-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3c(n2)c(C(=O)N[C@@H]2CCN(CC#N)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C27H33FN8O2Si/c1-34-23-13-18(28)5-6-20(23)24(33-34)22-14-30-26-25(32-22)21(16-36(26)17-38-11-12-39(2,3)4)27(37)31-19-7-9-35(15-19)10-8-29/h5-6,13-14,16,19H,7,9-12,15,17H2,1-4H3,(H,31,37)/t19-/m1/s1
InChIKeyPJNLBQWRWNLHKT-LJQANCHMSA-N
XLogP3.76
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 86677963) is N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is Cn1nc(-c2cnc3c(n2)c(C(=O)N[C@@H]2CCN(CC#N)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.
What is the InChIKey of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is PJNLBQWRWNLHKT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33FN8O2Si/c1-34-23-13-18(28)5-6-20(23)24(33-34)22-14-30-26-25(32-22)21(16-36(26)17-38-11-12-39(2,3)4)27(37)31-19-7-9-35(15-19)10-8-29/h5-6,13-14,16,19H,7,9-12,15,17H2,1-4H3,(H,31,37)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 548.70 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 86677963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).