[7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid

C46H57F3IN7O9Si — CID 158008062

IUPAC[7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4CCNC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3c(n2)c(I)cn3[Si](C(C)C)(C(C)C)C(C)C)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34IN3O3Si.C20H22N4O4.C2HF3O2/c1-14(2)32(15(3)4,16(5)6)28-13-18(25)22-24(28)26-12-19(27-22)17-10-20(29-7)23(31-9)21(11-17)30-8;1-26-15-6-12(7-16(27-2)19(15)28-3)14-10-23-20-17(24-14)13(9-22-20)18(25)11-4-5-21-8-11;3-2(4,5)1(6)7/h10-16H,1-9H3;6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyDBBSHIHGOVPMBI-UHFFFAOYSA-N
MW1063.99 g/mol
LogP9.83
Rot. Bonds14

About [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid

[7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 158008062) has the molecular formula C46H57F3IN7O9Si and a molecular weight of 1063.99 g/mol. Its IUPAC name is [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID158008062
Molecular FormulaC46H57F3IN7O9Si
Molecular Weight1063.99 g/mol
Exact Mass1063.30
IUPAC Name[7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4CCNC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3c(n2)c(I)cn3[Si](C(C)C)(C(C)C)C(C)C)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34IN3O3Si.C20H22N4O4.C2HF3O2/c1-14(2)32(15(3)4,16(5)6)28-13-18(25)22-24(28)26-12-19(27-22)17-10-20(29-7)23(31-9)21(11-17)30-8;1-26-15-6-12(7-16(27-2)19(15)28-3)14-10-23-20-17(24-14)13(9-22-20)18(25)11-4-5-21-8-11;3-2(4,5)1(6)7/h10-16H,1-9H3;6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyDBBSHIHGOVPMBI-UHFFFAOYSA-N
XLogP9.83
TPSA194.06 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.99
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 158008062) is [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid is COc1cc(-c2cnc3[nH]cc(C(=O)C4CCNC4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3c(n2)c(I)cn3[Si](C(C)C)(C(C)C)C(C)C)cc(OC)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DBBSHIHGOVPMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34IN3O3Si.C20H22N4O4.C2HF3O2/c1-14(2)32(15(3)4,16(5)6)28-13-18(25)22-24(28)26-12-19(27-22)17-10-20(29-7)23(31-9)21(11-17)30-8;1-26-15-6-12(7-16(27-2)19(15)28-3)14-10-23-20-17(24-14)13(9-22-20)18(25)11-4-5-21-8-11;3-2(4,5)1(6)7/h10-16H,1-9H3;6-7,9-11,21H,4-5,8H2,1-3H3,(H,22,23);(H,6,7).
What are the key properties of [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
[7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 1063.99 g/mol, XLogP of 9.83, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [7-iodo-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;pyrrolidin-3-yl-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158008062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).