6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide

C24H25F2N7O2 — CID 118320590

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C24H25F2N7O2/c1-15(34)32-6-8-33(9-7-32)20-4-2-19(3-5-20)29-22-13-21(23(24(27)35)31-30-22)28-14-16-10-17(25)12-18(26)11-16/h2-5,10-13H,6-9,14H2,1H3,(H2,27,35)(H2,28,29,30)
InChIKeyKFEMLKMJMUVGFB-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.88
Rot. Bonds7

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 118320590) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide
PubChem CID118320590
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C24H25F2N7O2/c1-15(34)32-6-8-33(9-7-32)20-4-2-19(3-5-20)29-22-13-21(23(24(27)35)31-30-22)28-14-16-10-17(25)12-18(26)11-16/h2-5,10-13H,6-9,14H2,1H3,(H2,27,35)(H2,28,29,30)
InChIKeyKFEMLKMJMUVGFB-UHFFFAOYSA-N
XLogP2.88
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.88
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-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide (CID 118320590) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)nn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is KFEMLKMJMUVGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-15(34)32-6-8-33(9-7-32)20-4-2-19(3-5-20)29-22-13-21(23(24(27)35)31-30-22)28-14-16-10-17(25)12-18(26)11-16/h2-5,10-13H,6-9,14H2,1H3,(H2,27,35)(H2,28,29,30).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 2.88, 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-[(3,5-difluorophenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).