2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate

C21H28F2N2O4 — CID 90433533

IUPAC2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate
SMILESCC(C)COC(=O)C1=C(O)[C@H](C(C)(C)C)N(C)N(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C21H28F2N2O4/c1-12(2)11-29-20(28)15-17(26)18(21(3,4)5)24(6)25(19(15)27)10-13-8-7-9-14(22)16(13)23/h7-9,12,18,26H,10-11H2,1-6H3/t18-/m1/s1
InChIKeyCBNMJOCKOWCMOH-GOSISDBHSA-N
MW410.46 g/mol
LogP3.58
Rot. Bonds5

About 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate

2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate (PubChem CID 90433533) has the molecular formula C21H28F2N2O4 and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate
PubChem CID90433533
Molecular FormulaC21H28F2N2O4
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate
SMILESCC(C)COC(=O)C1=C(O)[C@H](C(C)(C)C)N(C)N(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C21H28F2N2O4/c1-12(2)11-29-20(28)15-17(26)18(21(3,4)5)24(6)25(19(15)27)10-13-8-7-9-14(22)16(13)23/h7-9,12,18,26H,10-11H2,1-6H3/t18-/m1/s1
InChIKeyCBNMJOCKOWCMOH-GOSISDBHSA-N
XLogP3.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate?
The IUPAC name of 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate (CID 90433533) is 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate is CC(C)COC(=O)C1=C(O)[C@H](C(C)(C)C)N(C)N(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate?
The InChIKey is CBNMJOCKOWCMOH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28F2N2O4/c1-12(2)11-29-20(28)15-17(26)18(21(3,4)5)24(6)25(19(15)27)10-13-8-7-9-14(22)16(13)23/h7-9,12,18,26H,10-11H2,1-6H3/t18-/m1/s1.
What are the key properties of 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate?
2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-3-tert-butyl-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxylate is sourced from PubChem (CID 90433533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).