2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C29H27FN6O2S — CID 166041921

IUPAC2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3cc4c(cn3)CN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1
InChIInChI=1S/C29H27FN6O2S/c1-34-10-12-35(13-11-34)23-7-5-19(6-8-23)25-16-24-21(17-32-25)18-36(28(24)38)26(20-3-2-4-22(30)15-20)27(37)33-29-31-9-14-39-29/h2-9,14-17,26H,10-13,18H2,1H3,(H,31,33,37)
InChIKeyVHUWGUAFDSVTGO-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.43
Rot. Bonds6

About 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166041921) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID166041921
Molecular FormulaC29H27FN6O2S
Molecular Weight542.64 g/mol
Exact Mass542.19
IUPAC Name2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3cc4c(cn3)CN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1
InChIInChI=1S/C29H27FN6O2S/c1-34-10-12-35(13-11-34)23-7-5-19(6-8-23)25-16-24-21(17-32-25)18-36(28(24)38)26(20-3-2-4-22(30)15-20)27(37)33-29-31-9-14-39-29/h2-9,14-17,26H,10-13,18H2,1H3,(H,31,33,37)
InChIKeyVHUWGUAFDSVTGO-UHFFFAOYSA-N
XLogP4.43
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 166041921) is 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3cc4c(cn3)CN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is VHUWGUAFDSVTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c1-34-10-12-35(13-11-34)23-7-5-19(6-8-23)25-16-24-21(17-32-25)18-36(28(24)38)26(20-3-2-4-22(30)15-20)27(37)33-29-31-9-14-39-29/h2-9,14-17,26H,10-13,18H2,1H3,(H,31,33,37).
What are the key properties of 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 542.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166041921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).