methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate

C27H27F3N4O6 — CID 69161772

About methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate

methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (PubChem CID 69161772) has the molecular formula C27H27F3N4O6 and a molecular weight of 560.53 g/mol. Its IUPAC name is methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
• PubChem CID: 69161772
• Molecular Formula: C27H27F3N4O6
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.19
• IUPAC Name: methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
• SMILES: COC(=O)N1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c21
• InChI: InChI=1S/C27H27F3N4O6/c1-38-18-10-15(11-19(13-18)39-2)23-20-7-9-33(26(37)40-3)24(20)25(36)34(31-23)22-12-16(32-8-6-17(35)14-32)4-5-21(22)27(28,29)30/h4-5,10-13,17,35H,6-9,14H2,1-3H3/t17-/m0/s1
• InChIKey: JOQQXCCDLXVESW-KRWDZBQOSA-N
• XLogP: 3.64
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

The IUPAC name of methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (CID 69161772) is methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.

What is the SMILES notation for methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

The canonical SMILES for methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is COC(=O)N1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c21.

What is the InChIKey of methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

The InChIKey is JOQQXCCDLXVESW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27F3N4O6/c1-38-18-10-15(11-19(13-18)39-2)23-20-7-9-33(26(37)40-3)24(20)25(36)34(31-23)22-12-16(32-8-6-17(35)14-32)4-5-21(22)27(28,29)30/h4-5,10-13,17,35H,6-9,14H2,1-3H3/t17-/m0/s1.

What are the key properties of methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?

methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate has a molecular weight of 560.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is sourced from PubChem (CID 69161772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).