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

C28H26FN5O3 — CID 118649282

IUPACN-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide
SMILESCC#CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)CC1
InChIInChI=1S/C28H26FN5O3/c1-2-5-24(35)31-18-10-12-19(13-11-18)34-16-21(25-26(34)28(36)33-32-27(25)30)17-8-14-20(15-9-17)37-23-7-4-3-6-22(23)29/h3-4,6-9,14-16,18-19H,10-13H2,1H3,(H2,30,32)(H,31,35)(H,33,36)
InChIKeyPUXMIHFEOBMWNI-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.53
Rot. Bonds5

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

N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide (PubChem CID 118649282) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide
PubChem CID118649282
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC NameN-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide
SMILESCC#CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)CC1
InChIInChI=1S/C28H26FN5O3/c1-2-5-24(35)31-18-10-12-19(13-11-18)34-16-21(25-26(34)28(36)33-32-27(25)30)17-8-14-20(15-9-17)37-23-7-4-3-6-22(23)29/h3-4,6-9,14-16,18-19H,10-13H2,1H3,(H2,30,32)(H,31,35)(H,33,36)
InChIKeyPUXMIHFEOBMWNI-UHFFFAOYSA-N
XLogP4.53
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide?
The IUPAC name of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide (CID 118649282) is N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide.
What is the SMILES notation for N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide?
The canonical SMILES for N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide is CC#CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)CC1.
What is the InChIKey of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide?
The InChIKey is PUXMIHFEOBMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-2-5-24(35)31-18-10-12-19(13-11-18)34-16-21(25-26(34)28(36)33-32-27(25)30)17-8-14-20(15-9-17)37-23-7-4-3-6-22(23)29/h3-4,6-9,14-16,18-19H,10-13H2,1H3,(H2,30,32)(H,31,35)(H,33,36).
What are the key properties of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide?
N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide has a molecular weight of 499.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]but-2-ynamide is sourced from PubChem (CID 118649282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).