6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one

C22H22FN5O — CID 166126756

IUPAC6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(C3=C(F)CCC=N3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C22H22FN5O/c1-14-18-13-25-28(21-19(23)8-4-9-24-21)22(29)20(18)15(2)27(14)17-7-3-6-16(12-17)26-10-5-11-26/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3
InChIKeyMYXZOZJNXJSWHV-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.97
Rot. Bonds3

About 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one

6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 166126756) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID166126756
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(C3=C(F)CCC=N3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1
InChIInChI=1S/C22H22FN5O/c1-14-18-13-25-28(21-19(23)8-4-9-24-21)22(29)20(18)15(2)27(14)17-7-3-6-16(12-17)26-10-5-11-26/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3
InChIKeyMYXZOZJNXJSWHV-UHFFFAOYSA-N
XLogP3.97
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one (CID 166126756) is 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one is Cc1c2cnn(C3=C(F)CCC=N3)c(=O)c2c(C)n1-c1cccc(N2CCC2)c1.
What is the InChIKey of 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is MYXZOZJNXJSWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-14-18-13-25-28(21-19(23)8-4-9-24-21)22(29)20(18)15(2)27(14)17-7-3-6-16(12-17)26-10-5-11-26/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3.
What are the key properties of 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 391.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azetidin-1-yl)phenyl]-3-(5-fluoro-3,4-dihydropyridin-6-yl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 166126756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).