4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide

C24H30FN7O2 — CID 118320659

IUPAC4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide
SMILESC=C/C(CNc1cc(Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)nnc1C(N)=O)=C(\C)F
InChIInChI=1S/C24H30FN7O2/c1-4-17(16(3)25)15-27-20-14-21(29-30-23(20)24(26)34)28-18-6-8-19(9-7-18)31-10-12-32(13-11-31)22(33)5-2/h4,6-9,14H,1,5,10-13,15H2,2-3H3,(H2,26,34)(H2,27,28,29)/b17-16-
InChIKeyXZGNOXDNTDRTDK-MSUUIHNZSA-N
MW467.55 g/mol
LogP3.22
Rot. Bonds9

About 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide

4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide (PubChem CID 118320659) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide
PubChem CID118320659
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide
SMILESC=C/C(CNc1cc(Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)nnc1C(N)=O)=C(\C)F
InChIInChI=1S/C24H30FN7O2/c1-4-17(16(3)25)15-27-20-14-21(29-30-23(20)24(26)34)28-18-6-8-19(9-7-18)31-10-12-32(13-11-31)22(33)5-2/h4,6-9,14H,1,5,10-13,15H2,2-3H3,(H2,26,34)(H2,27,28,29)/b17-16-
InChIKeyXZGNOXDNTDRTDK-MSUUIHNZSA-N
XLogP3.22
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide (CID 118320659) is 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide is C=C/C(CNc1cc(Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)nnc1C(N)=O)=C(\C)F.
What is the InChIKey of 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
The InChIKey is XZGNOXDNTDRTDK-MSUUIHNZSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-4-17(16(3)25)15-27-20-14-21(29-30-23(20)24(26)34)28-18-6-8-19(9-7-18)31-10-12-32(13-11-31)22(33)5-2/h4,6-9,14H,1,5,10-13,15H2,2-3H3,(H2,26,34)(H2,27,28,29)/b17-16-.
What are the key properties of 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide?
4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).