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

C27H26F3N5O4 — CID 87717661

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

2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile (PubChem CID 87717661) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile
• PubChem CID: 87717661
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile
• SMILES: COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC#N)c1
• InChI: InChI=1S/C27H26F3N5O4/c1-38-19-11-16(12-20(14-19)39-2)24-21-6-9-33(10-7-31)25(21)26(37)35(32-24)23-13-17(34-8-5-18(36)15-34)3-4-22(23)27(28,29)30/h3-4,11-14,18,36H,5-6,8-10,15H2,1-2H3
• InChIKey: PQKFXHCMYXIRED-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 103.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile (CID 87717661) is 2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile is COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC#N)c1.

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

The InChIKey is PQKFXHCMYXIRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-38-19-11-16(12-20(14-19)39-2)24-21-6-9-33(10-7-31)25(21)26(37)35(32-24)23-13-17(34-8-5-18(36)15-34)3-4-22(23)27(28,29)30/h3-4,11-14,18,36H,5-6,8-10,15H2,1-2H3.

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

2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile has a molecular weight of 541.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-1-yl]acetonitrile is sourced from PubChem (CID 87717661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).