1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione

C28H24FN9O3 — CID 154557453

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione
SMILESCn1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)C3(CC3)C2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C28H24FN9O3/c1-35-21(39)13-18(17-5-3-2-4-6-17)25(33-35)36-11-12-37(28(16-36)7-8-28)27(41)24(40)19-14-30-23-22(19)20(29)15-31-26(23)38-10-9-32-34-38/h2-6,9-10,13-15,30H,7-8,11-12,16H2,1H3
InChIKeyCHXSEQFDERSDDB-UHFFFAOYSA-N
MW553.56 g/mol
LogP2.11
Rot. Bonds5

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione (PubChem CID 154557453) has the molecular formula C28H24FN9O3 and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione
PubChem CID154557453
Molecular FormulaC28H24FN9O3
Molecular Weight553.56 g/mol
Exact Mass553.20
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione
SMILESCn1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)C3(CC3)C2)c(-c2ccccc2)cc1=O
InChIInChI=1S/C28H24FN9O3/c1-35-21(39)13-18(17-5-3-2-4-6-17)25(33-35)36-11-12-37(28(16-36)7-8-28)27(41)24(40)19-14-30-23-22(19)20(29)15-31-26(23)38-10-9-32-34-38/h2-6,9-10,13-15,30H,7-8,11-12,16H2,1H3
InChIKeyCHXSEQFDERSDDB-UHFFFAOYSA-N
XLogP2.11
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
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-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione (CID 154557453) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-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-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione is Cn1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)C3(CC3)C2)c(-c2ccccc2)cc1=O.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione?
The InChIKey is CHXSEQFDERSDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN9O3/c1-35-21(39)13-18(17-5-3-2-4-6-17)25(33-35)36-11-12-37(28(16-36)7-8-28)27(41)24(40)19-14-30-23-22(19)20(29)15-31-26(23)38-10-9-32-34-38/h2-6,9-10,13-15,30H,7-8,11-12,16H2,1H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione has a molecular weight of 553.56 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 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-[7-(1-methyl-6-oxo-4-phenylpyridazin-3-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethane-1,2-dione is sourced from PubChem (CID 154557453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).