3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile

C21H19F2N5 — CID 88899780

IUPAC3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
SMILESC=C(/C(F)=C\C=C/N)C1(Nc2ccc(-c3cc(C#N)ccc3F)nn2)CCC1
InChIInChI=1S/C21H19F2N5/c1-14(17(22)4-2-11-24)21(9-3-10-21)26-20-8-7-19(27-28-20)16-12-15(13-25)5-6-18(16)23/h2,4-8,11-12H,1,3,9-10,24H2,(H,26,28)/b11-2-,17-4+
InChIKeyLPXZMLHKAVMXEE-YTVNUSDBSA-N
MW379.41 g/mol
LogP4.37
Rot. Bonds6

About 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile

3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile (PubChem CID 88899780) has the molecular formula C21H19F2N5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
PubChem CID88899780
Molecular FormulaC21H19F2N5
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
SMILESC=C(/C(F)=C\C=C/N)C1(Nc2ccc(-c3cc(C#N)ccc3F)nn2)CCC1
InChIInChI=1S/C21H19F2N5/c1-14(17(22)4-2-11-24)21(9-3-10-21)26-20-8-7-19(27-28-20)16-12-15(13-25)5-6-18(16)23/h2,4-8,11-12H,1,3,9-10,24H2,(H,26,28)/b11-2-,17-4+
InChIKeyLPXZMLHKAVMXEE-YTVNUSDBSA-N
XLogP4.37
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile?
The IUPAC name of 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile (CID 88899780) is 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile is C=C(/C(F)=C\C=C/N)C1(Nc2ccc(-c3cc(C#N)ccc3F)nn2)CCC1.
What is the InChIKey of 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile?
The InChIKey is LPXZMLHKAVMXEE-YTVNUSDBSA-N. The full InChI is InChI=1S/C21H19F2N5/c1-14(17(22)4-2-11-24)21(9-3-10-21)26-20-8-7-19(27-28-20)16-12-15(13-25)5-6-18(16)23/h2,4-8,11-12H,1,3,9-10,24H2,(H,26,28)/b11-2-,17-4+.
What are the key properties of 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile?
3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile has a molecular weight of 379.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 88899780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).