2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide

C27H29FN4O2 — CID 23601569

IUPAC2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1c2cnn(CC(=O)NC(C)CCc3ccccc3)c(=O)c2c(C)n1Cc1ccccc1F
InChIInChI=1S/C27H29FN4O2/c1-18(13-14-21-9-5-4-6-10-21)30-25(33)17-32-27(34)26-20(3)31(19(2)23(26)15-29-32)16-22-11-7-8-12-24(22)28/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,30,33)
InChIKeyXOHDTODKULTUKK-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.14
Rot. Bonds8

About 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide

2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 23601569) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID23601569
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1c2cnn(CC(=O)NC(C)CCc3ccccc3)c(=O)c2c(C)n1Cc1ccccc1F
InChIInChI=1S/C27H29FN4O2/c1-18(13-14-21-9-5-4-6-10-21)30-25(33)17-32-27(34)26-20(3)31(19(2)23(26)15-29-32)16-22-11-7-8-12-24(22)28/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,30,33)
InChIKeyXOHDTODKULTUKK-UHFFFAOYSA-N
XLogP4.14
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-methylacetamide
CID 23601574
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 92669005
N-tert-butyl-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601514
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 23601530
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(2-methoxyethyl)acetamide
CID 23601551
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 23601507
N-(4-fluoro-2-methylphenyl)-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601570
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601533
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide
CID 23601624
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 92669008
N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 12004865
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20892242

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 23601569) is 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide is Cc1c2cnn(CC(=O)NC(C)CCc3ccccc3)c(=O)c2c(C)n1Cc1ccccc1F.
What is the InChIKey of 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is XOHDTODKULTUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-18(13-14-21-9-5-4-6-10-21)30-25(33)17-32-27(34)26-20(3)31(19(2)23(26)15-29-32)16-22-11-7-8-12-24(22)28/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,30,33).
What are the key properties of 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide?
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 460.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 23601569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).