(4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid

C16H16F2N2O4 — CID 118624096

IUPAC(4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESC[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)O)=C2O
InChIInChI=1S/C16H16F2N2O4/c1-16-6-3-7-20(16)19(14(22)11(13(16)21)15(23)24)8-9-4-2-5-10(17)12(9)18/h2,4-5,21H,3,6-8H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyNBKKZTMBXALQKT-MRXNPFEDSA-N
MW338.31 g/mol
LogP1.97
Rot. Bonds3

About (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid

(4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 118624096) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name(4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID118624096
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name(4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESC[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)O)=C2O
InChIInChI=1S/C16H16F2N2O4/c1-16-6-3-7-20(16)19(14(22)11(13(16)21)15(23)24)8-9-4-2-5-10(17)12(9)18/h2,4-5,21H,3,6-8H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyNBKKZTMBXALQKT-MRXNPFEDSA-N
XLogP1.97
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid (CID 118624096) is (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid is C[C@]12CCCN1N(Cc1cccc(F)c1F)C(=O)C(C(=O)O)=C2O.
What is the InChIKey of (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is NBKKZTMBXALQKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c1-16-6-3-7-20(16)19(14(22)11(13(16)21)15(23)24)8-9-4-2-5-10(17)12(9)18/h2,4-5,21H,3,6-8H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
(4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 118624096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).