1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione

C28H27F3N4O6 — CID 69161120

IUPAC1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)C(C)=O)c1
InChIInChI=1S/C28H27F3N4O6/c1-15(36)26(38)34-9-7-21-24(16-10-19(40-2)13-20(11-16)41-3)32-35(27(39)25(21)34)23-12-17(33-8-6-18(37)14-33)4-5-22(23)28(29,30)31/h4-5,10-13,18,37H,6-9,14H2,1-3H3/t18-/m0/s1
InChIKeyOKGKDKOJSWOGII-SFHVURJKSA-N
MW572.54 g/mol
LogP2.98
Rot. Bonds6

About 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione

1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione (PubChem CID 69161120) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione
PubChem CID69161120
Molecular FormulaC28H27F3N4O6
Molecular Weight572.54 g/mol
Exact Mass572.19
IUPAC Name1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)C(C)=O)c1
InChIInChI=1S/C28H27F3N4O6/c1-15(36)26(38)34-9-7-21-24(16-10-19(40-2)13-20(11-16)41-3)32-35(27(39)25(21)34)23-12-17(33-8-6-18(37)14-33)4-5-22(23)28(29,30)31/h4-5,10-13,18,37H,6-9,14H2,1-3H3/t18-/m0/s1
InChIKeyOKGKDKOJSWOGII-SFHVURJKSA-N
XLogP2.98
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione (CID 69161120) is 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione is COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)C(C)=O)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione?
The InChIKey is OKGKDKOJSWOGII-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-15(36)26(38)34-9-7-21-24(16-10-19(40-2)13-20(11-16)41-3)32-35(27(39)25(21)34)23-12-17(33-8-6-18(37)14-33)4-5-22(23)28(29,30)31/h4-5,10-13,18,37H,6-9,14H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione?
1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione has a molecular weight of 572.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]propane-1,2-dione is sourced from PubChem (CID 69161120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).