6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid

C21H19F2N3O4 — CID 175721188

IUPAC6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
SMILESCOc1ccc(CNc2cc(-c3c(F)ccc(C)c3F)nnc2C(=O)O)c(OC)c1
InChIInChI=1S/C21H19F2N3O4/c1-11-4-7-14(22)18(19(11)23)15-9-16(20(21(27)28)26-25-15)24-10-12-5-6-13(29-2)8-17(12)30-3/h4-9H,10H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyUUIRVNRRDHWAFW-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.06
Rot. Bonds7

About 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid

6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid (PubChem CID 175721188) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
PubChem CID175721188
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
SMILESCOc1ccc(CNc2cc(-c3c(F)ccc(C)c3F)nnc2C(=O)O)c(OC)c1
InChIInChI=1S/C21H19F2N3O4/c1-11-4-7-14(22)18(19(11)23)15-9-16(20(21(27)28)26-25-15)24-10-12-5-6-13(29-2)8-17(12)30-3/h4-9H,10H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyUUIRVNRRDHWAFW-UHFFFAOYSA-N
XLogP4.06
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid (CID 175721188) is 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid is COc1ccc(CNc2cc(-c3c(F)ccc(C)c3F)nnc2C(=O)O)c(OC)c1.
What is the InChIKey of 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid?
The InChIKey is UUIRVNRRDHWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-11-4-7-14(22)18(19(11)23)15-9-16(20(21(27)28)26-25-15)24-10-12-5-6-13(29-2)8-17(12)30-3/h4-9H,10H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid?
6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid has a molecular weight of 415.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175721188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).