3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

C26H21FN8O4 — CID 150054192

IUPAC3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C26H21FN8O4/c27-16-12-29-22(17-10-18(26(38)39)32-31-17)23-20(16)15(11-28-23)24(36)25(37)35-8-6-34(7-9-35)19-13-30-33-21(19)14-4-2-1-3-5-14/h1-5,10-13,28H,6-9H2,(H,30,33)(H,31,32)(H,38,39)
InChIKeyDLYAWLXRVKGFOK-UHFFFAOYSA-N
MW528.50 g/mol
LogP2.71
Rot. Bonds6

About 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 150054192) has the molecular formula C26H21FN8O4 and a molecular weight of 528.50 g/mol. Its IUPAC name is 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID150054192
Molecular FormulaC26H21FN8O4
Molecular Weight528.50 g/mol
Exact Mass528.17
IUPAC Name3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C26H21FN8O4/c27-16-12-29-22(17-10-18(26(38)39)32-31-17)23-20(16)15(11-28-23)24(36)25(37)35-8-6-34(7-9-35)19-13-30-33-21(19)14-4-2-1-3-5-14/h1-5,10-13,28H,6-9H2,(H,30,33)(H,31,32)(H,38,39)
InChIKeyDLYAWLXRVKGFOK-UHFFFAOYSA-N
XLogP2.71
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (CID 150054192) is 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is DLYAWLXRVKGFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8O4/c27-16-12-29-22(17-10-18(26(38)39)32-31-17)23-20(16)15(11-28-23)24(36)25(37)35-8-6-34(7-9-35)19-13-30-33-21(19)14-4-2-1-3-5-14/h1-5,10-13,28H,6-9H2,(H,30,33)(H,31,32)(H,38,39).
What are the key properties of 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 528.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 150054192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).