N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide

C29H32F3N5O5 — CID 44512066

About N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide

N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 44512066) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 44512066
• Molecular Formula: C29H32F3N5O5
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
• SMILES: COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(NC(C)=O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1
• InChI: InChI=1S/C29H32F3N5O5/c1-17(39)33-19-6-8-36(16-19)20-4-5-24(29(30,31)32)25(14-20)37-28(40)27-23(7-9-35(27)10-11-38)26(34-37)18-12-21(41-2)15-22(13-18)42-3/h4-5,12-15,19,38H,6-11,16H2,1-3H3,(H,33,39)
• InChIKey: XCPPZHHRMNLPKO-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide (CID 44512066) is N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide.

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

The canonical SMILES for N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide is COc1cc(OC)cc(-c2nn(-c3cc(N4CCC(NC(C)=O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1.

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

The InChIKey is XCPPZHHRMNLPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O5/c1-17(39)33-19-6-8-36(16-19)20-4-5-24(29(30,31)32)25(14-20)37-28(40)27-23(7-9-35(27)10-11-38)26(34-37)18-12-21(41-2)15-22(13-18)42-3/h4-5,12-15,19,38H,6-11,16H2,1-3H3,(H,33,39).

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

N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 587.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-(3,5-dimethoxyphenyl)-1-(2-hydroxyethyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazin-6-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 44512066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).