5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile

C24H19F3N6O2 — CID 25225939

IUPAC5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile
SMILESCOc1cc(Nc2cc(C#N)nn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19F3N6O2/c1-13-11-32(12-29-13)21-5-4-16(9-22(21)35-3)30-20-8-17(10-28)31-33(24(20)34)14(2)15-6-18(25)23(27)19(26)7-15/h4-9,11-12,14,30H,1-3H3/t14-/m0/s1
InChIKeyCQRGIOOZZVHXNB-AWEZNQCLSA-N
MW480.45 g/mol
LogP4.39
Rot. Bonds6

About 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile

5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile (PubChem CID 25225939) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile
PubChem CID25225939
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC Name5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile
SMILESCOc1cc(Nc2cc(C#N)nn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19F3N6O2/c1-13-11-32(12-29-13)21-5-4-16(9-22(21)35-3)30-20-8-17(10-28)31-33(24(20)34)14(2)15-6-18(25)23(27)19(26)7-15/h4-9,11-12,14,30H,1-3H3/t14-/m0/s1
InChIKeyCQRGIOOZZVHXNB-AWEZNQCLSA-N
XLogP4.39
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile?
The IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile (CID 25225939) is 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile?
The canonical SMILES for 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile is COc1cc(Nc2cc(C#N)nn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile?
The InChIKey is CQRGIOOZZVHXNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c1-13-11-32(12-29-13)21-5-4-16(9-22(21)35-3)30-20-8-17(10-28)31-33(24(20)34)14(2)15-6-18(25)23(27)19(26)7-15/h4-9,11-12,14,30H,1-3H3/t14-/m0/s1.
What are the key properties of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile?
5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile has a molecular weight of 480.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxo-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 25225939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).