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

C27H26F3N5O7 — CID 91418354

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

carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (PubChem CID 91418354) has the molecular formula C27H26F3N5O7 and a molecular weight of 589.53 g/mol. Its IUPAC name is carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
• PubChem CID: 91418354
• Molecular Formula: C27H26F3N5O7
• Molecular Weight: 589.53 g/mol
• Exact Mass: 589.18
• IUPAC Name: carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
• SMILES: COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)OC(N)=O)c1
• InChI: InChI=1S/C27H26F3N5O7/c1-40-17-9-14(10-18(12-17)41-2)22-19-6-8-34(26(39)42-25(31)38)23(19)24(37)35(32-22)21-11-15(33-7-5-16(36)13-33)3-4-20(21)27(28,29)30/h3-4,9-12,16,36H,5-8,13H2,1-2H3,(H2,31,38)
• InChIKey: BXQNEKRQZVAUAH-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 149.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (CID 91418354) is carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.

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

The canonical SMILES for carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)OC(N)=O)c1.

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

The InChIKey is BXQNEKRQZVAUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O7/c1-40-17-9-14(10-18(12-17)41-2)22-19-6-8-34(26(39)42-25(31)38)23(19)24(37)35(32-22)21-11-15(33-7-5-16(36)13-33)3-4-20(21)27(28,29)30/h3-4,9-12,16,36H,5-8,13H2,1-2H3,(H2,31,38).

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

carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate has a molecular weight of 589.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-(3,5-dimethoxyphenyl)-6-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is sourced from PubChem (CID 91418354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).