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

C27H24FN7O2S — CID 58540263

IUPACN-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILES[2H]C([2H])([2H])N1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4C)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)/i2D3
InChIKeyMZSDTUIZKGUVHK-BMSJAHLVSA-N
MW532.62 g/mol
LogP4.74
Rot. Bonds6

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

N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58540263) has the molecular formula C27H24FN7O2S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID58540263
Molecular FormulaC27H24FN7O2S
Molecular Weight532.62 g/mol
Exact Mass532.19
IUPAC NameN-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILES[2H]C([2H])([2H])N1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4C)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)/i2D3
InChIKeyMZSDTUIZKGUVHK-BMSJAHLVSA-N
XLogP4.74
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 58540263) is N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is [2H]C([2H])([2H])N1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4C)n[nH]c3=O)cc2C1.
What is the InChIKey of N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MZSDTUIZKGUVHK-BMSJAHLVSA-N. The full InChI is InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)/i2D3.
What are the key properties of N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58540263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).