2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C20H23F2IN2O4 — CID 118624203

IUPAC2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCC(C)COC(=O)C1=C(O)C2(C)CCCN2N(Cc2ccc(I)c(F)c2F)C1=O
InChIInChI=1S/C20H23F2IN2O4/c1-11(2)10-29-19(28)14-17(26)20(3)7-4-8-25(20)24(18(14)27)9-12-5-6-13(23)16(22)15(12)21/h5-6,11,26H,4,7-10H2,1-3H3
InChIKeyFUZJICIEIMEVBM-UHFFFAOYSA-N
MW520.31 g/mol
LogP3.69
Rot. Bonds5

About 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118624203) has the molecular formula C20H23F2IN2O4 and a molecular weight of 520.31 g/mol. Its IUPAC name is 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID118624203
Molecular FormulaC20H23F2IN2O4
Molecular Weight520.31 g/mol
Exact Mass520.07
IUPAC Name2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCC(C)COC(=O)C1=C(O)C2(C)CCCN2N(Cc2ccc(I)c(F)c2F)C1=O
InChIInChI=1S/C20H23F2IN2O4/c1-11(2)10-29-19(28)14-17(26)20(3)7-4-8-25(20)24(18(14)27)9-12-5-6-13(23)16(22)15(12)21/h5-6,11,26H,4,7-10H2,1-3H3
InChIKeyFUZJICIEIMEVBM-UHFFFAOYSA-N
XLogP3.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 118624203) is 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CC(C)COC(=O)C1=C(O)C2(C)CCCN2N(Cc2ccc(I)c(F)c2F)C1=O.
What is the InChIKey of 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is FUZJICIEIMEVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2IN2O4/c1-11(2)10-29-19(28)14-17(26)20(3)7-4-8-25(20)24(18(14)27)9-12-5-6-13(23)16(22)15(12)21/h5-6,11,26H,4,7-10H2,1-3H3.
What are the key properties of 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 520.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(2,3-difluoro-4-iodophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118624203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).