ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate

C27H25FN6O5 — CID 15958841

IUPACethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H25FN6O5/c1-3-39-27(38)20-13-16(2)31-34(20)24-22-21(19(28)15-30-24)18(14-29-22)23(35)26(37)33-11-9-32(10-12-33)25(36)17-7-5-4-6-8-17/h4-8,13-15,29H,3,9-12H2,1-2H3
InChIKeyBBEFWGWKPBGFHF-UHFFFAOYSA-N
MW532.53 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate

ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate (PubChem CID 15958841) has the molecular formula C27H25FN6O5 and a molecular weight of 532.53 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate
PubChem CID15958841
Molecular FormulaC27H25FN6O5
Molecular Weight532.53 g/mol
Exact Mass532.19
IUPAC Nameethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H25FN6O5/c1-3-39-27(38)20-13-16(2)31-34(20)24-22-21(19(28)15-30-24)18(14-29-22)23(35)26(37)33-11-9-32(10-12-33)25(36)17-7-5-4-6-8-17/h4-8,13-15,29H,3,9-12H2,1-2H3
InChIKeyBBEFWGWKPBGFHF-UHFFFAOYSA-N
XLogP2.54
TPSA130.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate (CID 15958841) is ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1-c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate?
The InChIKey is BBEFWGWKPBGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O5/c1-3-39-27(38)20-13-16(2)31-34(20)24-22-21(19(28)15-30-24)18(14-29-22)23(35)26(37)33-11-9-32(10-12-33)25(36)17-7-5-4-6-8-17/h4-8,13-15,29H,3,9-12H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate has a molecular weight of 532.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 15958841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).