6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide

C24H26FN7O2 — CID 118320599

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C24H26FN7O2/c1-16(33)31-9-11-32(12-10-31)20-7-5-19(6-8-20)28-22-14-21(23(24(26)34)30-29-22)27-15-17-3-2-4-18(25)13-17/h2-8,13-14H,9-12,15H2,1H3,(H2,26,34)(H2,27,28,29)
InChIKeyXWUFTLZLTZAFHM-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.74
Rot. Bonds7

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 118320599) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
PubChem CID118320599
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C24H26FN7O2/c1-16(33)31-9-11-32(12-10-31)20-7-5-19(6-8-20)28-22-14-21(23(24(26)34)30-29-22)27-15-17-3-2-4-18(25)13-17/h2-8,13-14H,9-12,15H2,1H3,(H2,26,34)(H2,27,28,29)
InChIKeyXWUFTLZLTZAFHM-UHFFFAOYSA-N
XLogP2.74
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide (CID 118320599) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4)c(C(N)=O)nn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is XWUFTLZLTZAFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-16(33)31-9-11-32(12-10-31)20-7-5-19(6-8-20)28-22-14-21(23(24(26)34)30-29-22)27-15-17-3-2-4-18(25)13-17/h2-8,13-14H,9-12,15H2,1H3,(H2,26,34)(H2,27,28,29).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).