N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

C25H23FN6O3S — CID 140621775

IUPACN-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC2=CC(c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3)NNC2=O)nn1CCO
InChIInChI=1S/C25H23FN6O3S/c1-14-10-23(31-32(14)8-9-33)27-20-13-18(29-30-24(20)34)15-6-7-17(26)19(11-15)28-25(35)22-12-16-4-2-3-5-21(16)36-22/h2-7,10-13,18,29,33H,8-9H2,1H3,(H,27,31)(H,28,35)(H,30,34)
InChIKeyUMEBDCRRADCBQO-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.46
Rot. Bonds7

About N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 140621775) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID140621775
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC NameN-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC2=CC(c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3)NNC2=O)nn1CCO
InChIInChI=1S/C25H23FN6O3S/c1-14-10-23(31-32(14)8-9-33)27-20-13-18(29-30-24(20)34)15-6-7-17(26)19(11-15)28-25(35)22-12-16-4-2-3-5-21(16)36-22/h2-7,10-13,18,29,33H,8-9H2,1H3,(H,27,31)(H,28,35)(H,30,34)
InChIKeyUMEBDCRRADCBQO-UHFFFAOYSA-N
XLogP3.46
TPSA120.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 140621775) is N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is Cc1cc(NC2=CC(c3ccc(F)c(NC(=O)c4cc5ccccc5s4)c3)NNC2=O)nn1CCO.
What is the InChIKey of N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UMEBDCRRADCBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-14-10-23(31-32(14)8-9-33)27-20-13-18(29-30-24(20)34)15-6-7-17(26)19(11-15)28-25(35)22-12-16-4-2-3-5-21(16)36-22/h2-7,10-13,18,29,33H,8-9H2,1H3,(H,27,31)(H,28,35)(H,30,34).
What are the key properties of N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[5-[[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 140621775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).