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

C30H32F3N5O6 — CID 69160228

IUPACethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
SMILESCCOC(=O)N1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](NC(C)=O)C4)ccc3C(F)(F)F)c(=O)c21
InChIInChI=1S/C30H32F3N5O6/c1-5-44-29(41)37-11-9-23-26(18-12-21(42-3)15-22(13-18)43-4)35-38(28(40)27(23)37)25-14-20(6-7-24(25)30(31,32)33)36-10-8-19(16-36)34-17(2)39/h6-7,12-15,19H,5,8-11,16H2,1-4H3,(H,34,39)/t19-/m0/s1
InChIKeyVUYSFGOTWXKILF-IBGZPJMESA-N
MW615.61 g/mol
LogP4.17
Rot. Bonds7

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

ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (PubChem CID 69160228) has the molecular formula C30H32F3N5O6 and a molecular weight of 615.61 g/mol. Its IUPAC name is ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
PubChem CID69160228
Molecular FormulaC30H32F3N5O6
Molecular Weight615.61 g/mol
Exact Mass615.23
IUPAC Nameethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate
SMILESCCOC(=O)N1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](NC(C)=O)C4)ccc3C(F)(F)F)c(=O)c21
InChIInChI=1S/C30H32F3N5O6/c1-5-44-29(41)37-11-9-23-26(18-12-21(42-3)15-22(13-18)43-4)35-38(28(40)27(23)37)25-14-20(6-7-24(25)30(31,32)33)36-10-8-19(16-36)34-17(2)39/h6-7,12-15,19H,5,8-11,16H2,1-4H3,(H,34,39)/t19-/m0/s1
InChIKeyVUYSFGOTWXKILF-IBGZPJMESA-N
XLogP4.17
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate (CID 69160228) is ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is CCOC(=O)N1CCc2c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](NC(C)=O)C4)ccc3C(F)(F)F)c(=O)c21.
What is the InChIKey of ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?
The InChIKey is VUYSFGOTWXKILF-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32F3N5O6/c1-5-44-29(41)37-11-9-23-26(18-12-21(42-3)15-22(13-18)43-4)35-38(28(40)27(23)37)25-14-20(6-7-24(25)30(31,32)33)36-10-8-19(16-36)34-17(2)39/h6-7,12-15,19H,5,8-11,16H2,1-4H3,(H,34,39)/t19-/m0/s1.
What are the key properties of ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate?
ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate has a molecular weight of 615.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[(3S)-3-acetamidopyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3,5-dimethoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxylate is sourced from PubChem (CID 69160228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).