6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide

C29H29FN8O2 — CID 118320703

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(-c5cccnc5)ccc4F)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C29H29FN8O2/c1-19(39)37-11-13-38(14-12-37)24-7-5-23(6-8-24)34-27-16-26(28(29(31)40)36-35-27)33-18-22-15-20(4-9-25(22)30)21-3-2-10-32-17-21/h2-10,15-17H,11-14,18H2,1H3,(H2,31,40)(H2,33,34,35)
InChIKeySIFQBPUSKAGACR-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.80
Rot. Bonds8

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 118320703) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide
PubChem CID118320703
Molecular FormulaC29H29FN8O2
Molecular Weight540.60 g/mol
Exact Mass540.24
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(-c5cccnc5)ccc4F)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C29H29FN8O2/c1-19(39)37-11-13-38(14-12-37)24-7-5-23(6-8-24)34-27-16-26(28(29(31)40)36-35-27)33-18-22-15-20(4-9-25(22)30)21-3-2-10-32-17-21/h2-10,15-17H,11-14,18H2,1H3,(H2,31,40)(H2,33,34,35)
InChIKeySIFQBPUSKAGACR-UHFFFAOYSA-N
XLogP3.80
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide (CID 118320703) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cc(-c5cccnc5)ccc4F)c(C(N)=O)nn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is SIFQBPUSKAGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-19(39)37-11-13-38(14-12-37)24-7-5-23(6-8-24)34-27-16-26(28(29(31)40)36-35-27)33-18-22-15-20(4-9-25(22)30)21-3-2-10-32-17-21/h2-10,15-17H,11-14,18H2,1H3,(H2,31,40)(H2,33,34,35).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(2-fluoro-5-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).