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

C29H31F3N4O6 — CID 69159560

IUPACmethyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate
SMILESCOC(=O)N1c2c(c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c2=O)CC1(C)C
InChIInChI=1S/C29H31F3N4O6/c1-28(2)14-21-24(16-10-19(40-3)13-20(11-16)41-4)33-36(26(38)25(21)35(28)27(39)42-5)23-12-17(34-9-8-18(37)15-34)6-7-22(23)29(30,31)32/h6-7,10-13,18,37H,8-9,14-15H2,1-5H3/t18-/m0/s1
InChIKeyLVTIXMUYEVRCJU-SFHVURJKSA-N
MW588.58 g/mol
LogP4.41
Rot. Bonds5

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

methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate (PubChem CID 69159560) has the molecular formula C29H31F3N4O6 and a molecular weight of 588.58 g/mol. Its IUPAC name is methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate
PubChem CID69159560
Molecular FormulaC29H31F3N4O6
Molecular Weight588.58 g/mol
Exact Mass588.22
IUPAC Namemethyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate
SMILESCOC(=O)N1c2c(c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c2=O)CC1(C)C
InChIInChI=1S/C29H31F3N4O6/c1-28(2)14-21-24(16-10-19(40-3)13-20(11-16)41-4)33-36(26(38)25(21)35(28)27(39)42-5)23-12-17(34-9-8-18(37)15-34)6-7-22(23)29(30,31)32/h6-7,10-13,18,37H,8-9,14-15H2,1-5H3/t18-/m0/s1
InChIKeyLVTIXMUYEVRCJU-SFHVURJKSA-N
XLogP4.41
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[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]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate (CID 69159560) is methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[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]-2,2-dimethyl-7-oxo-3H-pyrrolo[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]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate is COC(=O)N1c2c(c(-c3cc(OC)cc(OC)c3)nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c2=O)CC1(C)C.
What is the InChIKey of methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate?
The InChIKey is LVTIXMUYEVRCJU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31F3N4O6/c1-28(2)14-21-24(16-10-19(40-3)13-20(11-16)41-4)33-36(26(38)25(21)35(28)27(39)42-5)23-12-17(34-9-8-18(37)15-34)6-7-22(23)29(30,31)32/h6-7,10-13,18,37H,8-9,14-15H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate?
methyl 4-(3,5-dimethoxyphenyl)-6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate has a molecular weight of 588.58 g/mol, XLogP of 4.41, 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]-2,2-dimethyl-7-oxo-3H-pyrrolo[2,3-d]pyridazine-1-carboxylate is sourced from PubChem (CID 69159560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).