1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

C24H22F3N5O — CID 123557452

IUPAC1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC(F)(F)CC3)cc2F)ccc1=O
InChIInChI=1S/C24H22F3N5O/c25-19-16-18(31-14-10-24(26,27)11-15-31)6-7-21(19)32-13-9-22(33)23(30-32)20(8-12-28)29-17-4-2-1-3-5-17/h1-7,9,12-13,16,28H,8,10-11,14-15H2/b28-12+,29-20+
InChIKeyISMPCHXUIIXANM-PTNOLKJWSA-N
MW453.47 g/mol
LogP4.77
Rot. Bonds6

About 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123557452) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123557452
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC(F)(F)CC3)cc2F)ccc1=O
InChIInChI=1S/C24H22F3N5O/c25-19-16-18(31-14-10-24(26,27)11-15-31)6-7-21(19)32-13-9-22(33)23(30-32)20(8-12-28)29-17-4-2-1-3-5-17/h1-7,9,12-13,16,28H,8,10-11,14-15H2/b28-12+,29-20+
InChIKeyISMPCHXUIIXANM-PTNOLKJWSA-N
XLogP4.77
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123557452) is 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC(F)(F)CC3)cc2F)ccc1=O.
What is the InChIKey of 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is ISMPCHXUIIXANM-PTNOLKJWSA-N. The full InChI is InChI=1S/C24H22F3N5O/c25-19-16-18(31-14-10-24(26,27)11-15-31)6-7-21(19)32-13-9-22(33)23(30-32)20(8-12-28)29-17-4-2-1-3-5-17/h1-7,9,12-13,16,28H,8,10-11,14-15H2/b28-12+,29-20+.
What are the key properties of 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 453.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123557452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).