6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid

C15H19F2N3O2 — CID 169123759

IUPAC6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid
SMILESCc1c(C2CC2)nnc(N2CCCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C15H19F2N3O2/c1-9-11(14(21)22)13(19-18-12(9)10-3-4-10)20-7-2-5-15(16,17)6-8-20/h10H,2-8H2,1H3,(H,21,22)
InChIKeyJDJKJFSAQFERKN-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.99
Rot. Bonds3

About 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid

6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid (PubChem CID 169123759) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid
PubChem CID169123759
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid
SMILESCc1c(C2CC2)nnc(N2CCCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C15H19F2N3O2/c1-9-11(14(21)22)13(19-18-12(9)10-3-4-10)20-7-2-5-15(16,17)6-8-20/h10H,2-8H2,1H3,(H,21,22)
InChIKeyJDJKJFSAQFERKN-UHFFFAOYSA-N
XLogP2.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid?
The IUPAC name of 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid (CID 169123759) is 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid is Cc1c(C2CC2)nnc(N2CCCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid?
The InChIKey is JDJKJFSAQFERKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c1-9-11(14(21)22)13(19-18-12(9)10-3-4-10)20-7-2-5-15(16,17)6-8-20/h10H,2-8H2,1H3,(H,21,22).
What are the key properties of 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid?
6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-(4,4-difluoroazepan-1-yl)-5-methylpyridazine-4-carboxylic acid is sourced from PubChem (CID 169123759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).