N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

C26H22FN7O2S — CID 46222818

IUPACN-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4)n[nH]c3=O)cc2C1
InChIInChI=1S/C26H22FN7O2S/c1-33-8-9-34-17(14-33)12-24(32-34)28-21-13-19(30-31-25(21)35)15-6-7-18(27)20(10-15)29-26(36)23-11-16-4-2-3-5-22(16)37-23/h2-7,10-13H,8-9,14H2,1H3,(H,29,36)(H,31,35)(H,28,30,32)
InChIKeyJVLVRAOLALOEGX-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.43
Rot. Bonds5

About N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 46222818) has the molecular formula C26H22FN7O2S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID46222818
Molecular FormulaC26H22FN7O2S
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC NameN-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4)n[nH]c3=O)cc2C1
InChIInChI=1S/C26H22FN7O2S/c1-33-8-9-34-17(14-33)12-24(32-34)28-21-13-19(30-31-25(21)35)15-6-7-18(27)20(10-15)29-26(36)23-11-16-4-2-3-5-22(16)37-23/h2-7,10-13H,8-9,14H2,1H3,(H,29,36)(H,31,35)(H,28,30,32)
InChIKeyJVLVRAOLALOEGX-UHFFFAOYSA-N
XLogP4.43
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 46222818) is N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4)n[nH]c3=O)cc2C1.
What is the InChIKey of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JVLVRAOLALOEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2S/c1-33-8-9-34-17(14-33)12-24(32-34)28-21-13-19(30-31-25(21)35)15-6-7-18(27)20(10-15)29-26(36)23-11-16-4-2-3-5-22(16)37-23/h2-7,10-13H,8-9,14H2,1H3,(H,29,36)(H,31,35)(H,28,30,32).
What are the key properties of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46222818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).