2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide

C28H26FN7O2S — CID 166041914

IUPAC2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(n3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cn2)CC1
InChIInChI=1S/C28H26FN7O2S/c1-34-10-12-35(13-11-34)23-8-6-19(16-31-23)22-7-5-20-17-36(27(38)24(20)32-22)25(18-3-2-4-21(29)15-18)26(37)33-28-30-9-14-39-28/h2-9,14-16,25H,10-13,17H2,1H3,(H,30,33,37)
InChIKeyQPAXHLMGXDZBNU-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.83
Rot. Bonds6

About 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166041914) has the molecular formula C28H26FN7O2S and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID166041914
Molecular FormulaC28H26FN7O2S
Molecular Weight543.63 g/mol
Exact Mass543.19
IUPAC Name2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(n3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cn2)CC1
InChIInChI=1S/C28H26FN7O2S/c1-34-10-12-35(13-11-34)23-8-6-19(16-31-23)22-7-5-20-17-36(27(38)24(20)32-22)25(18-3-2-4-21(29)15-18)26(37)33-28-30-9-14-39-28/h2-9,14-16,25H,10-13,17H2,1H3,(H,30,33,37)
InChIKeyQPAXHLMGXDZBNU-UHFFFAOYSA-N
XLogP3.83
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 166041914) is 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4c(n3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cn2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is QPAXHLMGXDZBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2S/c1-34-10-12-35(13-11-34)23-8-6-19(16-31-23)22-7-5-20-17-36(27(38)24(20)32-22)25(18-3-2-4-21(29)15-18)26(37)33-28-30-9-14-39-28/h2-9,14-16,25H,10-13,17H2,1H3,(H,30,33,37).
What are the key properties of 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 543.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166041914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).