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

C26H27FN4O2 — CID 92669005

IUPAC2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESCc1c2cnn(CC(=O)NC[C@@H](C)c3ccccc3)c(=O)c2c(C)n1Cc1ccccc1F
InChIInChI=1S/C26H27FN4O2/c1-17(20-9-5-4-6-10-20)13-28-24(32)16-31-26(33)25-19(3)30(18(2)22(25)14-29-31)15-21-11-7-8-12-23(21)27/h4-12,14,17H,13,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyDTXSRGRKCODDPD-QGZVFWFLSA-N
MW446.53 g/mol
LogP3.92
Rot. Bonds7

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

2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 92669005) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID92669005
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESCc1c2cnn(CC(=O)NC[C@@H](C)c3ccccc3)c(=O)c2c(C)n1Cc1ccccc1F
InChIInChI=1S/C26H27FN4O2/c1-17(20-9-5-4-6-10-20)13-28-24(32)16-31-26(33)25-19(3)30(18(2)22(25)14-29-31)15-21-11-7-8-12-23(21)27/h4-12,14,17H,13,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyDTXSRGRKCODDPD-QGZVFWFLSA-N
XLogP3.92
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.92
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-(2-methoxyethyl)acetamide
CID 23601551
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-(4-phenylbutan-2-yl)acetamide
CID 23601569
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-[2-(trifluoromethyl)phenyl]acetamide
CID 23601507
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
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-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 12004865
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
6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[3,4-d]pyridazin-4-one
CID 23601497
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
CID 20892150

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-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 92669005) is 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide is Cc1c2cnn(CC(=O)NC[C@@H](C)c3ccccc3)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-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is DTXSRGRKCODDPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-17(20-9-5-4-6-10-20)13-28-24(32)16-31-26(33)25-19(3)30(18(2)22(25)14-29-31)15-21-11-7-8-12-23(21)27/h4-12,14,17H,13,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1.
What are the key properties of 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.92, 7 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-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 92669005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).