N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide

C25H21FN6O2S — CID 58540120

IUPACN-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3)nn(C)c2=O)nn1C
InChIInChI=1S/C25H21FN6O2S/c1-14-10-23(30-31(14)2)27-20-13-18(29-32(3)25(20)34)15-8-9-17(26)19(11-15)28-24(33)22-12-16-6-4-5-7-21(16)35-22/h4-13H,1-3H3,(H,27,30)(H,28,33)
InChIKeyDEMMGRVDCGRQBR-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.84
Rot. Bonds5

About N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide

N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58540120) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
PubChem CID58540120
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC NameN-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3)nn(C)c2=O)nn1C
InChIInChI=1S/C25H21FN6O2S/c1-14-10-23(30-31(14)2)27-20-13-18(29-32(3)25(20)34)15-8-9-17(26)19(11-15)28-24(33)22-12-16-6-4-5-7-21(16)35-22/h4-13H,1-3H3,(H,27,30)(H,28,33)
InChIKeyDEMMGRVDCGRQBR-UHFFFAOYSA-N
XLogP4.84
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide (CID 58540120) is N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide is Cc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3)nn(C)c2=O)nn1C.
What is the InChIKey of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DEMMGRVDCGRQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c1-14-10-23(30-31(14)2)27-20-13-18(29-32(3)25(20)34)15-8-9-17(26)19(11-15)28-24(33)22-12-16-6-4-5-7-21(16)35-22/h4-13H,1-3H3,(H,27,30)(H,28,33).
What are the key properties of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?
N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58540120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).