2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide

C23H18F4N4O2 — CID 46261653

IUPAC2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1C(C)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H18F4N4O2/c1-11-15-10-28-31(14-7-5-4-6-8-14)23(33)18(15)12(2)30(11)13(3)22(32)29-21-19(26)16(24)9-17(25)20(21)27/h4-10,13H,1-3H3,(H,29,32)
InChIKeyBHLZPOHWWRMGTG-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.56
Rot. Bonds4

About 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide (PubChem CID 46261653) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
PubChem CID46261653
Molecular FormulaC23H18F4N4O2
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1C(C)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H18F4N4O2/c1-11-15-10-28-31(14-7-5-4-6-8-14)23(33)18(15)12(2)30(11)13(3)22(32)29-21-19(26)16(24)9-17(25)20(21)27/h4-10,13H,1-3H3,(H,29,32)
InChIKeyBHLZPOHWWRMGTG-UHFFFAOYSA-N
XLogP4.56
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide (CID 46261653) is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide.
What is the SMILES notation for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The canonical SMILES for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide is Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1C(C)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The InChIKey is BHLZPOHWWRMGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c1-11-15-10-28-31(14-7-5-4-6-8-14)23(33)18(15)12(2)30(11)13(3)22(32)29-21-19(26)16(24)9-17(25)20(21)27/h4-10,13H,1-3H3,(H,29,32).
What are the key properties of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide?
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide has a molecular weight of 458.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide is sourced from PubChem (CID 46261653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).