N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide

C17H18F2N6O — CID 6539560

IUPACN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIInChI=1S/C17H18F2N6O/c1-25(2)8-4-7-14(26)20-16-11-9-13(21-23-17(11)24-22-16)10-5-3-6-12(18)15(10)19/h3,5-6,9H,4,7-8H2,1-2H3,(H2,20,22,23,24,26)
InChIKeyKPVCGFZWGAYXMV-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.58
Rot. Bonds6

About N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide

N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide (PubChem CID 6539560) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide
PubChem CID6539560
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC NameN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIInChI=1S/C17H18F2N6O/c1-25(2)8-4-7-14(26)20-16-11-9-13(21-23-17(11)24-22-16)10-5-3-6-12(18)15(10)19/h3,5-6,9H,4,7-8H2,1-2H3,(H2,20,22,23,24,26)
InChIKeyKPVCGFZWGAYXMV-UHFFFAOYSA-N
XLogP2.58
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide (CID 6539560) is N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12.
What is the InChIKey of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide?
The InChIKey is KPVCGFZWGAYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O/c1-25(2)8-4-7-14(26)20-16-11-9-13(21-23-17(11)24-22-16)10-5-3-6-12(18)15(10)19/h3,5-6,9H,4,7-8H2,1-2H3,(H2,20,22,23,24,26).
What are the key properties of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide?
N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide has a molecular weight of 360.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 6539560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).