N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide

C29H27FN6O3S — CID 134355174

IUPACN-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide
SMILESCN1CCCC1c1ccc(NC2=CC(c3ccc(F)c(NC(=O)c4cc5c(O)cccc5s4)c3)NNC2=O)nc1
InChIInChI=1S/C29H27FN6O3S/c1-36-11-3-4-23(36)17-8-10-27(31-15-17)32-22-14-20(34-35-28(22)38)16-7-9-19(30)21(12-16)33-29(39)26-13-18-24(37)5-2-6-25(18)40-26/h2,5-10,12-15,20,23,34,37H,3-4,11H2,1H3,(H,31,32)(H,33,39)(H,35,38)
InChIKeyUGLICUNRNSZLCR-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.83
Rot. Bonds6

About N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide

N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 134355174) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID134355174
Molecular FormulaC29H27FN6O3S
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC NameN-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide
SMILESCN1CCCC1c1ccc(NC2=CC(c3ccc(F)c(NC(=O)c4cc5c(O)cccc5s4)c3)NNC2=O)nc1
InChIInChI=1S/C29H27FN6O3S/c1-36-11-3-4-23(36)17-8-10-27(31-15-17)32-22-14-20(34-35-28(22)38)16-7-9-19(30)21(12-16)33-29(39)26-13-18-24(37)5-2-6-25(18)40-26/h2,5-10,12-15,20,23,34,37H,3-4,11H2,1H3,(H,31,32)(H,33,39)(H,35,38)
InChIKeyUGLICUNRNSZLCR-UHFFFAOYSA-N
XLogP4.83
TPSA118.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide (CID 134355174) is N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide is CN1CCCC1c1ccc(NC2=CC(c3ccc(F)c(NC(=O)c4cc5c(O)cccc5s4)c3)NNC2=O)nc1.
What is the InChIKey of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is UGLICUNRNSZLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-36-11-3-4-23(36)17-8-10-27(31-15-17)32-22-14-20(34-35-28(22)38)16-7-9-19(30)21(12-16)33-29(39)26-13-18-24(37)5-2-6-25(18)40-26/h2,5-10,12-15,20,23,34,37H,3-4,11H2,1H3,(H,31,32)(H,33,39)(H,35,38).
What are the key properties of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide?
N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 4.83, 6 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-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134355174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).