4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide

C25H27F2N7O2 — CID 118320606

IUPAC4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4F)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C25H27F2N7O2/c1-2-22(35)34-12-10-33(11-13-34)18-8-6-17(7-9-18)30-21-14-20(24(25(28)36)32-31-21)29-15-16-4-3-5-19(26)23(16)27/h3-9,14H,2,10-13,15H2,1H3,(H2,28,36)(H2,29,30,31)
InChIKeyBZBZILLQAOOHLC-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.27
Rot. Bonds8

About 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide

4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide (PubChem CID 118320606) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide
PubChem CID118320606
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4F)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C25H27F2N7O2/c1-2-22(35)34-12-10-33(11-13-34)18-8-6-17(7-9-18)30-21-14-20(24(25(28)36)32-31-21)29-15-16-4-3-5-19(26)23(16)27/h3-9,14H,2,10-13,15H2,1H3,(H2,28,36)(H2,29,30,31)
InChIKeyBZBZILLQAOOHLC-UHFFFAOYSA-N
XLogP3.27
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.27
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 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The IUPAC name of 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide (CID 118320606) is 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The canonical SMILES for 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide is CCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4F)c(C(N)=O)nn3)cc2)CC1.
What is the InChIKey of 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The InChIKey is BZBZILLQAOOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-2-22(35)34-12-10-33(11-13-34)18-8-6-17(7-9-18)30-21-14-20(24(25(28)36)32-31-21)29-15-16-4-3-5-19(26)23(16)27/h3-9,14H,2,10-13,15H2,1H3,(H2,28,36)(H2,29,30,31).
What are the key properties of 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methylamino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).