N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C56H56F6N12O3Si — CID 159929018

IUPACN-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(F)(F)Cc1ccccc1.C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(F)(F)Cc1ccccc1
InChIInChI=1S/C31H35F3N6O2Si.C25H21F3N6O/c1-20(31(33,34)16-21-9-7-6-8-10-21)36-30(41)24-18-40(19-42-13-14-43(3,4)5)29-28(24)37-25(17-35-29)27-23-12-11-22(32)15-26(23)39(2)38-27;1-14(25(27,28)11-15-6-4-3-5-7-15)31-24(35)18-12-29-23-22(18)32-19(13-30-23)21-17-9-8-16(26)10-20(17)34(2)33-21/h6-12,15,17-18,20H,13-14,16,19H2,1-5H3,(H,36,41);3-10,12-14H,11H2,1-2H3,(H,29,30)(H,31,35)/t20-;14-/m11/s1
InChIKeyNZJXDATYXPLOGY-VVMLIRAMSA-N
MW1087.22 g/mol
LogP11.08
Rot. Bonds17

About N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 159929018) has the molecular formula C56H56F6N12O3Si and a molecular weight of 1087.22 g/mol. Its IUPAC name is N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID159929018
Molecular FormulaC56H56F6N12O3Si
Molecular Weight1087.22 g/mol
Exact Mass1086.43
IUPAC NameN-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(F)(F)Cc1ccccc1.C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(F)(F)Cc1ccccc1
InChIInChI=1S/C31H35F3N6O2Si.C25H21F3N6O/c1-20(31(33,34)16-21-9-7-6-8-10-21)36-30(41)24-18-40(19-42-13-14-43(3,4)5)29-28(24)37-25(17-35-29)27-23-12-11-22(32)15-26(23)39(2)38-27;1-14(25(27,28)11-15-6-4-3-5-7-15)31-24(35)18-12-29-23-22(18)32-19(13-30-23)21-17-9-8-16(26)10-20(17)34(2)33-21/h6-12,15,17-18,20H,13-14,16,19H2,1-5H3,(H,36,41);3-10,12-14H,11H2,1-2H3,(H,29,30)(H,31,35)/t20-;14-/m11/s1
InChIKeyNZJXDATYXPLOGY-VVMLIRAMSA-N
XLogP11.08
TPSA175.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.22
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 159929018) is N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-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-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(F)(F)Cc1ccccc1.C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(F)(F)Cc1ccccc1.
What is the InChIKey of N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is NZJXDATYXPLOGY-VVMLIRAMSA-N. The full InChI is InChI=1S/C31H35F3N6O2Si.C25H21F3N6O/c1-20(31(33,34)16-21-9-7-6-8-10-21)36-30(41)24-18-40(19-42-13-14-43(3,4)5)29-28(24)37-25(17-35-29)27-23-12-11-22(32)15-26(23)39(2)38-27;1-14(25(27,28)11-15-6-4-3-5-7-15)31-24(35)18-12-29-23-22(18)32-19(13-30-23)21-17-9-8-16(26)10-20(17)34(2)33-21/h6-12,15,17-18,20H,13-14,16,19H2,1-5H3,(H,36,41);3-10,12-14H,11H2,1-2H3,(H,29,30)(H,31,35)/t20-;14-/m11/s1.
What are the key properties of N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 1087.22 g/mol, XLogP of 11.08, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(2R)-3,3-difluoro-4-phenylbutan-2-yl]-2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 159929018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).