6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one

C24H30FN5O2 — CID 23601499

IUPAC6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one
SMILESCCCN1CCN(C(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)CC1
InChIInChI=1S/C24H30FN5O2/c1-4-9-27-10-12-28(13-11-27)22(31)16-30-24(32)23-18(3)29(17(2)20(23)14-26-30)15-19-7-5-6-8-21(19)25/h5-8,14H,4,9-13,15-16H2,1-3H3
InChIKeyNSAYFBMJWNRWAH-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.56
Rot. Bonds6

About 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one

6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 23601499) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one
PubChem CID23601499
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one
SMILESCCCN1CCN(C(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)CC1
InChIInChI=1S/C24H30FN5O2/c1-4-9-27-10-12-28(13-11-27)22(31)16-30-24(32)23-18(3)29(17(2)20(23)14-26-30)15-19-7-5-6-8-21(19)25/h5-8,14H,4,9-13,15-16H2,1-3H3
InChIKeyNSAYFBMJWNRWAH-UHFFFAOYSA-N
XLogP2.56
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[3,4-d]pyridazin-4-one
CID 23601497
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-methylacetamide
CID 23601574
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
5-methyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyridazino[4,5-b]indol-4-one
CID 20891834
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 23601507
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-(4-fluoro-2-methylphenyl)-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601570
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 92669005
6-[(4-fluorophenyl)methyl]-5,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[3,4-d]pyridazin-4-one
CID 23601411
N-[4-(diethylamino)-2-methylphenyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 12004865

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one (CID 23601499) is 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one is CCCN1CCN(C(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)CC1.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is NSAYFBMJWNRWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-4-9-27-10-12-28(13-11-27)22(31)16-30-24(32)23-18(3)29(17(2)20(23)14-26-30)15-19-7-5-6-8-21(19)25/h5-8,14H,4,9-13,15-16H2,1-3H3.
What are the key properties of 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one?
6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 439.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 23601499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).