1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione

C26H22FN9O3 — CID 135939635

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione
SMILESCc1cc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C26H22FN9O3/c1-15-12-20(32-24(31-15)16-4-2-3-5-19(16)37)34-8-10-35(11-9-34)26(39)23(38)17-13-28-22-21(17)18(27)14-29-25(22)36-7-6-30-33-36/h2-7,12-14,28,37H,8-11H2,1H3
InChIKeyWVGQWWDXSYRGMC-UHFFFAOYSA-N
MW527.52 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 135939635) has the molecular formula C26H22FN9O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione
PubChem CID135939635
Molecular FormulaC26H22FN9O3
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione
SMILESCc1cc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C26H22FN9O3/c1-15-12-20(32-24(31-15)16-4-2-3-5-19(16)37)34-8-10-35(11-9-34)26(39)23(38)17-13-28-22-21(17)18(27)14-29-25(22)36-7-6-30-33-36/h2-7,12-14,28,37H,8-11H2,1H3
InChIKeyWVGQWWDXSYRGMC-UHFFFAOYSA-N
XLogP2.29
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione (CID 135939635) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione is Cc1cc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)nc(-c2ccccc2O)n1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is WVGQWWDXSYRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O3/c1-15-12-20(32-24(31-15)16-4-2-3-5-19(16)37)34-8-10-35(11-9-34)26(39)23(38)17-13-28-22-21(17)18(27)14-29-25(22)36-7-6-30-33-36/h2-7,12-14,28,37H,8-11H2,1H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 527.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 135939635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).