3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one

C25H26FN5O2 — CID 157480345

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one
SMILESCC1(O)CCN(c2ccc(-n3ccc(=O)c(/C(C=CN)=N/c4ccccc4)n3)c(F)c2)CC1
InChIInChI=1S/C25H26FN5O2/c1-25(33)11-15-30(16-12-25)19-7-8-22(20(26)17-19)31-14-10-23(32)24(29-31)21(9-13-27)28-18-5-3-2-4-6-18/h2-10,13-14,17,33H,11-12,15-16,27H2,1H3/b13-9?,28-21+
InChIKeyTWGJSSMUSMPBBP-ORZBVRNKSA-N
MW447.51 g/mol
LogP3.32
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one (PubChem CID 157480345) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one
PubChem CID157480345
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one
SMILESCC1(O)CCN(c2ccc(-n3ccc(=O)c(/C(C=CN)=N/c4ccccc4)n3)c(F)c2)CC1
InChIInChI=1S/C25H26FN5O2/c1-25(33)11-15-30(16-12-25)19-7-8-22(20(26)17-19)31-14-10-23(32)24(29-31)21(9-13-27)28-18-5-3-2-4-6-18/h2-10,13-14,17,33H,11-12,15-16,27H2,1H3/b13-9?,28-21+
InChIKeyTWGJSSMUSMPBBP-ORZBVRNKSA-N
XLogP3.32
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one (CID 157480345) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one is CC1(O)CCN(c2ccc(-n3ccc(=O)c(/C(C=CN)=N/c4ccccc4)n3)c(F)c2)CC1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one?
The InChIKey is TWGJSSMUSMPBBP-ORZBVRNKSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-25(33)11-15-30(16-12-25)19-7-8-22(20(26)17-19)31-14-10-23(32)24(29-31)21(9-13-27)28-18-5-3-2-4-6-18/h2-10,13-14,17,33H,11-12,15-16,27H2,1H3/b13-9?,28-21+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one has a molecular weight of 447.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]pyridazin-4-one is sourced from PubChem (CID 157480345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).