N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide

C27H20FN5O3 — CID 118649284

IUPACN-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)c1
InChIInChI=1S/C27H20FN5O3/c1-2-23(34)30-17-6-5-7-18(14-17)33-15-20(24-25(33)27(35)32-31-26(24)29)16-10-12-19(13-11-16)36-22-9-4-3-8-21(22)28/h2-15H,1H2,(H2,29,31)(H,30,34)(H,32,35)
InChIKeyYFPHCFNOPULWRP-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.02
Rot. Bonds6

About N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide

N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide (PubChem CID 118649284) has the molecular formula C27H20FN5O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide
PubChem CID118649284
Molecular FormulaC27H20FN5O3
Molecular Weight481.49 g/mol
Exact Mass481.16
IUPAC NameN-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)c1
InChIInChI=1S/C27H20FN5O3/c1-2-23(34)30-17-6-5-7-18(14-17)33-15-20(24-25(33)27(35)32-31-26(24)29)16-10-12-19(13-11-16)36-22-9-4-3-8-21(22)28/h2-15H,1H2,(H2,29,31)(H,30,34)(H,32,35)
InChIKeyYFPHCFNOPULWRP-UHFFFAOYSA-N
XLogP5.02
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide (CID 118649284) is N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)c1.
What is the InChIKey of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is YFPHCFNOPULWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O3/c1-2-23(34)30-17-6-5-7-18(14-17)33-15-20(24-25(33)27(35)32-31-26(24)29)16-10-12-19(13-11-16)36-22-9-4-3-8-21(22)28/h2-15H,1H2,(H2,29,31)(H,30,34)(H,32,35).
What are the key properties of N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide?
N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 481.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118649284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).