6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one

C21H18F2N4O2 — CID 166126534

IUPAC6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c(OC(F)F)cccc1-n1c(C)c2cnn(-c3ccccn3)c(=O)c2c1C
InChIInChI=1S/C21H18F2N4O2/c1-12-16(7-6-8-17(12)29-21(22)23)26-13(2)15-11-25-27(18-9-4-5-10-24-18)20(28)19(15)14(26)3/h4-11,21H,1-3H3
InChIKeyUHPPJGYKXDTOOD-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.10
Rot. Bonds4

About 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one

6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 166126534) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID166126534
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c(OC(F)F)cccc1-n1c(C)c2cnn(-c3ccccn3)c(=O)c2c1C
InChIInChI=1S/C21H18F2N4O2/c1-12-16(7-6-8-17(12)29-21(22)23)26-13(2)15-11-25-27(18-9-4-5-10-24-18)20(28)19(15)14(26)3/h4-11,21H,1-3H3
InChIKeyUHPPJGYKXDTOOD-UHFFFAOYSA-N
XLogP4.10
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one (CID 166126534) is 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one is Cc1c(OC(F)F)cccc1-n1c(C)c2cnn(-c3ccccn3)c(=O)c2c1C.
What is the InChIKey of 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is UHPPJGYKXDTOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-12-16(7-6-8-17(12)29-21(22)23)26-13(2)15-11-25-27(18-9-4-5-10-24-18)20(28)19(15)14(26)3/h4-11,21H,1-3H3.
What are the key properties of 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one?
6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 396.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)-2-methylphenyl]-5,7-dimethyl-3-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 166126534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).