3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide

C23H19FN4O4 — CID 154631637

IUPAC3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C=O)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H19FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-12H,1-3H3,(H,26,31)
InChIKeyDOZZDBKGOKGEAB-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.75
Rot. Bonds6

About 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide

3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (PubChem CID 154631637) has the molecular formula C23H19FN4O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
PubChem CID154631637
Molecular FormulaC23H19FN4O4
Molecular Weight434.43 g/mol
Exact Mass434.14
IUPAC Name3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C=O)cc(-c4cnn(C)c4)c3F)c2c1
InChIInChI=1S/C23H19FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-12H,1-3H3,(H,26,31)
InChIKeyDOZZDBKGOKGEAB-UHFFFAOYSA-N
XLogP3.75
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The IUPAC name of 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide (CID 154631637) is 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C=O)cc(-c4cnn(C)c4)c3F)c2c1.
What is the InChIKey of 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
The InChIKey is DOZZDBKGOKGEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-12H,1-3H3,(H,26,31).
What are the key properties of 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide?
3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide has a molecular weight of 434.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxyindolizine-1-carboxamide is sourced from PubChem (CID 154631637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).