N-[2-(2-hydroxyethyl)-3-[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

C28H27N7O3S — CID 46223982

IUPACN-[2-(2-hydroxyethyl)-3-[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(-c4cccc(NC(=O)c5cc6ccccc6s5)c4CCO)n[nH]c3=O)cc2C1
InChIInChI=1S/C28H27N7O3S/c1-34-10-11-35-18(16-34)14-26(33-35)29-23-15-22(31-32-27(23)37)19-6-4-7-21(20(19)9-12-36)30-28(38)25-13-17-5-2-3-8-24(17)39-25/h2-8,13-15,36H,9-12,16H2,1H3,(H,30,38)(H,32,37)(H,29,31,33)
InChIKeyMFRXRCVCUQSDMP-UHFFFAOYSA-N
MW541.64 g/mol
LogP3.82
Rot. Bonds7

About N-[2-(2-hydroxyethyl)-3-[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-(2-hydroxyethyl)-3-[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 46223982) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[2-(2-hydroxyethyl)-3-[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-(2-hydroxyethyl)-3-[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 CID46223982
Molecular FormulaC28H27N7O3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC NameN-[2-(2-hydroxyethyl)-3-[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(-c4cccc(NC(=O)c5cc6ccccc6s5)c4CCO)n[nH]c3=O)cc2C1
InChIInChI=1S/C28H27N7O3S/c1-34-10-11-35-18(16-34)14-26(33-35)29-23-15-22(31-32-27(23)37)19-6-4-7-21(20(19)9-12-36)30-28(38)25-13-17-5-2-3-8-24(17)39-25/h2-8,13-15,36H,9-12,16H2,1H3,(H,30,38)(H,32,37)(H,29,31,33)
InChIKeyMFRXRCVCUQSDMP-UHFFFAOYSA-N
XLogP3.82
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethyl)-3-[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-(2-hydroxyethyl)-3-[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 46223982) is N-[2-(2-hydroxyethyl)-3-[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-(2-hydroxyethyl)-3-[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-(2-hydroxyethyl)-3-[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(-c4cccc(NC(=O)c5cc6ccccc6s5)c4CCO)n[nH]c3=O)cc2C1.
What is the InChIKey of N-[2-(2-hydroxyethyl)-3-[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 MFRXRCVCUQSDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-34-10-11-35-18(16-34)14-26(33-35)29-23-15-22(31-32-27(23)37)19-6-4-7-21(20(19)9-12-36)30-28(38)25-13-17-5-2-3-8-24(17)39-25/h2-8,13-15,36H,9-12,16H2,1H3,(H,30,38)(H,32,37)(H,29,31,33).
What are the key properties of N-[2-(2-hydroxyethyl)-3-[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-(2-hydroxyethyl)-3-[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 541.64 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethyl)-3-[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 46223982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).