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

C24H22F3N5O2 — CID 25225756

IUPAC6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
SMILESCOc1cc(Nc2cc(C(F)F)nn([C@@H](C)c3cccc(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F3N5O2/c1-14-12-31(13-28-14)21-8-7-18(10-22(21)34-3)29-20-11-19(23(26)27)30-32(24(20)33)15(2)16-5-4-6-17(25)9-16/h4-13,15,23,29H,1-3H3/t15-/m0/s1
InChIKeyWYYPLPGTTNSIIZ-HNNXBMFYSA-N
MW469.47 g/mol
LogP5.18
Rot. Bonds7

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

6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (PubChem CID 25225756) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
PubChem CID25225756
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
SMILESCOc1cc(Nc2cc(C(F)F)nn([C@@H](C)c3cccc(F)c3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F3N5O2/c1-14-12-31(13-28-14)21-8-7-18(10-22(21)34-3)29-20-11-19(23(26)27)30-32(24(20)33)15(2)16-5-4-6-17(25)9-16/h4-13,15,23,29H,1-3H3/t15-/m0/s1
InChIKeyWYYPLPGTTNSIIZ-HNNXBMFYSA-N
XLogP5.18
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The IUPAC name of 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (CID 25225756) is 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.
What is the SMILES notation for 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The canonical SMILES for 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is COc1cc(Nc2cc(C(F)F)nn([C@@H](C)c3cccc(F)c3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The InChIKey is WYYPLPGTTNSIIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-14-12-31(13-28-14)21-8-7-18(10-22(21)34-3)29-20-11-19(23(26)27)30-32(24(20)33)15(2)16-5-4-6-17(25)9-16/h4-13,15,23,29H,1-3H3/t15-/m0/s1.
What are the key properties of 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one has a molecular weight of 469.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-[(1S)-1-(3-fluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is sourced from PubChem (CID 25225756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).