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

C62H72F6N12O5Si2 — CID 158349952

IUPAC(2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[C@@H](N)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.Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C31H35F3N6O2Si.C21H24FN5O3Si.C10H13F2N/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;1-26-17-9-13(22)5-6-14(17)18(25-26)16-10-23-20-19(24-16)15(21(28)29)11-27(20)12-30-7-8-31(2,3)4;1-8(13)10(11,12)7-9-5-3-2-4-6-9/h6-12,15,17-18,20H,13-14,16,19H2,1-5H3,(H,36,41);5-6,9-11H,7-8,12H2,1-4H3,(H,28,29);2-6,8H,7,13H2,1H3/t20-;;8-/m1.1/s1
InChIKeyGSENVJYREQIKJD-UNJRAHRYSA-N
MW1235.50 g/mol
LogP12.78
Rot. Bonds21

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

(2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 158349952) has the molecular formula C62H72F6N12O5Si2 and a molecular weight of 1235.50 g/mol. Its IUPAC name is (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID158349952
Molecular FormulaC62H72F6N12O5Si2
Molecular Weight1235.50 g/mol
Exact Mass1234.52
IUPAC Name(2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[C@@H](N)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.Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C31H35F3N6O2Si.C21H24FN5O3Si.C10H13F2N/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;1-26-17-9-13(22)5-6-14(17)18(25-26)16-10-23-20-19(24-16)15(21(28)29)11-27(20)12-30-7-8-31(2,3)4;1-8(13)10(11,12)7-9-5-3-2-4-6-9/h6-12,15,17-18,20H,13-14,16,19H2,1-5H3,(H,36,41);5-6,9-11H,7-8,12H2,1-4H3,(H,28,29);2-6,8H,7,13H2,1H3/t20-;;8-/m1.1/s1
InChIKeyGSENVJYREQIKJD-UNJRAHRYSA-N
XLogP12.78
TPSA207.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.50
LogP ≤ 512.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

2-[1-(1-benzhydryl-azetidin-3-yl)-6-fluoro-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide
CID 71279370
2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279371
2-(5,6-Difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279589
2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279620
2-(4,6-difluoro-1-methyl-1H-indazol-3-yl)-5-(2-trimethylsilanylethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279701
2-[1-(1-benzhydryl-azetidin-3-yl)-6-fluoro-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279858
2-[6-Fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279879
2-[6-Fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279962
2-[1-(1-tert-butoxycarbonyl-piperidin-4-yl)-6-fluoro-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide
CID 71280034
2-[6-fluoro-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280095
2-(6-fluoro-1H-indazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280158
2-(1-((1-(tert-Butoxycarbonyl)azetidin-3-yl)methyl)-6-fluoro-1H-indazol-3-yl)-5-((2-(trimethylsilyl)ethoxy)methyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280170

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 158349952) is (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[C@@H](N)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.Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.
What is the InChIKey of (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is GSENVJYREQIKJD-UNJRAHRYSA-N. The full InChI is InChI=1S/C31H35F3N6O2Si.C21H24FN5O3Si.C10H13F2N/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;1-26-17-9-13(22)5-6-14(17)18(25-26)16-10-23-20-19(24-16)15(21(28)29)11-27(20)12-30-7-8-31(2,3)4;1-8(13)10(11,12)7-9-5-3-2-4-6-9/h6-12,15,17-18,20H,13-14,16,19H2,1-5H3,(H,36,41);5-6,9-11H,7-8,12H2,1-4H3,(H,28,29);2-6,8H,7,13H2,1H3/t20-;;8-/m1.1/s1.
What are the key properties of (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
(2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 1235.50 g/mol, XLogP of 12.78, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-difluoro-4-phenylbutan-2-amine;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;2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 158349952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).