6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one

C24H20F5N5O2 — CID 25225755

IUPAC6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one
SMILESCOc1cc(Nc2cc(C(F)F)nn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20F5N5O2/c1-12-10-33(11-30-12)20-5-4-15(8-21(20)36-3)31-19-9-18(23(28)29)32-34(24(19)35)13(2)14-6-16(25)22(27)17(26)7-14/h4-11,13,23,31H,1-3H3/t13-/m0/s1
InChIKeyRNPLQIOZDOAVGA-ZDUSSCGKSA-N
MW505.45 g/mol
LogP5.45
Rot. Bonds7

About 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one

6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one (PubChem CID 25225755) has the molecular formula C24H20F5N5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one
PubChem CID25225755
Molecular FormulaC24H20F5N5O2
Molecular Weight505.45 g/mol
Exact Mass505.15
IUPAC Name6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one
SMILESCOc1cc(Nc2cc(C(F)F)nn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20F5N5O2/c1-12-10-33(11-30-12)20-5-4-15(8-21(20)36-3)31-19-9-18(23(28)29)32-34(24(19)35)13(2)14-6-16(25)22(27)17(26)7-14/h4-11,13,23,31H,1-3H3/t13-/m0/s1
InChIKeyRNPLQIOZDOAVGA-ZDUSSCGKSA-N
XLogP5.45
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one?
The IUPAC name of 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one (CID 25225755) is 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one.
What is the SMILES notation for 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one?
The canonical SMILES for 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one is COc1cc(Nc2cc(C(F)F)nn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one?
The InChIKey is RNPLQIOZDOAVGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20F5N5O2/c1-12-10-33(11-30-12)20-5-4-15(8-21(20)36-3)31-19-9-18(23(28)29)32-34(24(19)35)13(2)14-6-16(25)22(27)17(26)7-14/h4-11,13,23,31H,1-3H3/t13-/m0/s1.
What are the key properties of 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one?
6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one has a molecular weight of 505.45 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-one is sourced from PubChem (CID 25225755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).