2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C50H48F8N14O3Si — CID 161110947

IUPAC2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C1=NC=C(C(F)(F)F)C1.C[C@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C1=NC=C(C(F)(F)F)C1
InChIInChI=1S/C28H31F4N7O2Si.C22H17F4N7O/c1-16(21-10-17(12-33-21)28(30,31)32)35-27(40)20-14-39(15-41-8-9-42(3,4)5)26-25(20)36-22(13-34-26)24-19-7-6-18(29)11-23(19)38(2)37-24;1-10(15-5-11(7-27-15)22(24,25)26)30-21(34)14-8-28-20-19(14)31-16(9-29-20)18-13-4-3-12(23)6-17(13)33(2)32-18/h6-7,11-14,16H,8-10,15H2,1-5H3,(H,35,40);3-4,6-10H,5H2,1-2H3,(H,28,29)(H,30,34)/t16-;10-/m00/s1
InChIKeyUJRITPGCTBHASU-WEEWOMGQSA-N
MW1073.10 g/mol
LogP9.91
Rot. Bonds13

About 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 161110947) has the molecular formula C50H48F8N14O3Si and a molecular weight of 1073.10 g/mol. Its IUPAC name is 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID161110947
Molecular FormulaC50H48F8N14O3Si
Molecular Weight1073.10 g/mol
Exact Mass1072.37
IUPAC Name2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C1=NC=C(C(F)(F)F)C1.C[C@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C1=NC=C(C(F)(F)F)C1
InChIInChI=1S/C28H31F4N7O2Si.C22H17F4N7O/c1-16(21-10-17(12-33-21)28(30,31)32)35-27(40)20-14-39(15-41-8-9-42(3,4)5)26-25(20)36-22(13-34-26)24-19-7-6-18(29)11-23(19)38(2)37-24;1-10(15-5-11(7-27-15)22(24,25)26)30-21(34)14-8-28-20-19(14)31-16(9-29-20)18-13-4-3-12(23)6-17(13)33(2)32-18/h6-7,11-14,16H,8-10,15H2,1-5H3,(H,35,40);3-4,6-10H,5H2,1-2H3,(H,28,29)(H,30,34)/t16-;10-/m00/s1
InChIKeyUJRITPGCTBHASU-WEEWOMGQSA-N
XLogP9.91
TPSA200.07 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.10
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 161110947) is 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-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)C1=NC=C(C(F)(F)F)C1.C[C@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C1=NC=C(C(F)(F)F)C1.
What is the InChIKey of 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is UJRITPGCTBHASU-WEEWOMGQSA-N. The full InChI is InChI=1S/C28H31F4N7O2Si.C22H17F4N7O/c1-16(21-10-17(12-33-21)28(30,31)32)35-27(40)20-14-39(15-41-8-9-42(3,4)5)26-25(20)36-22(13-34-26)24-19-7-6-18(29)11-23(19)38(2)37-24;1-10(15-5-11(7-27-15)22(24,25)26)30-21(34)14-8-28-20-19(14)31-16(9-29-20)18-13-4-3-12(23)6-17(13)33(2)32-18/h6-7,11-14,16H,8-10,15H2,1-5H3,(H,35,40);3-4,6-10H,5H2,1-2H3,(H,28,29)(H,30,34)/t16-;10-/m00/s1.
What are the key properties of 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 1073.10 g/mol, XLogP of 9.91, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-fluoro-1-methylindazol-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)-3H-pyrrol-2-yl]ethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 161110947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).