(3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile

C24H21FN6O2 — CID 118649260

IUPAC(3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile
SMILESN#CN1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C24H21FN6O2/c25-19-5-1-2-6-20(19)33-17-9-7-15(8-10-17)18-13-31(16-4-3-11-30(12-16)14-26)22-21(18)23(27)28-29-24(22)32/h1-2,5-10,13,16H,3-4,11-12H2,(H2,27,28)(H,29,32)/t16-/m1/s1
InChIKeyZOFFVIWIVBRSTC-MRXNPFEDSA-N
MW444.47 g/mol
LogP4.02
Rot. Bonds4

About (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile

(3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile (PubChem CID 118649260) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile
PubChem CID118649260
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name(3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile
SMILESN#CN1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C24H21FN6O2/c25-19-5-1-2-6-20(19)33-17-9-7-15(8-10-17)18-13-31(16-4-3-11-30(12-16)14-26)22-21(18)23(27)28-29-24(22)32/h1-2,5-10,13,16H,3-4,11-12H2,(H2,27,28)(H,29,32)/t16-/m1/s1
InChIKeyZOFFVIWIVBRSTC-MRXNPFEDSA-N
XLogP4.02
TPSA112.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile?
The IUPAC name of (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile (CID 118649260) is (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile is N#CN1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile?
The InChIKey is ZOFFVIWIVBRSTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21FN6O2/c25-19-5-1-2-6-20(19)33-17-9-7-15(8-10-17)18-13-31(16-4-3-11-30(12-16)14-26)22-21(18)23(27)28-29-24(22)32/h1-2,5-10,13,16H,3-4,11-12H2,(H2,27,28)(H,29,32)/t16-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile?
(3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile has a molecular weight of 444.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 118649260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).