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

C20H22F2N6O — CID 6539564

IUPACN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide
SMILESCCN1CCC(CC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1
InChIInChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
InChIKeyOGFGCRFMUGVFGM-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.36
Rot. Bonds5

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

N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide (PubChem CID 6539564) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide
PubChem CID6539564
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC NameN-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide
SMILESCCN1CCC(CC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1
InChIInChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
InChIKeyOGFGCRFMUGVFGM-UHFFFAOYSA-N
XLogP3.36
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.36
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]-2-(1-ethylpiperidin-4-yl)acetamide?
The IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide (CID 6539564) is N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide is CCN1CCC(CC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1.
What is the InChIKey of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide?
The InChIKey is OGFGCRFMUGVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29).
What are the key properties of N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide?
N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyridazin-3-yl]-2-(1-ethylpiperidin-4-yl)acetamide has a molecular weight of 400.43 g/mol, XLogP of 3.36, 5 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]-2-(1-ethylpiperidin-4-yl)acetamide is sourced from PubChem (CID 6539564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).