(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C30H34F5N5O5S — CID 118624620

IUPAC(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC(c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3cccc(F)c3F)C2=O)CC1
InChIInChI=1S/C30H34F5N5O5S/c1-29-12-5-13-40(29)39(17-19-6-4-7-22(31)25(19)32)28(43)24(26(29)41)27(42)36-23-9-8-20(30(33,34)35)16-21(23)18-10-14-38(15-11-18)46(44,45)37(2)3/h4,6-9,16,18,41H,5,10-15,17H2,1-3H3,(H,36,42)/t29-/m1/s1
InChIKeyISBOBNCKDFWOCK-GDLZYMKVSA-N
MW671.69 g/mol
LogP4.53
Rot. Bonds7

About (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118624620) has the molecular formula C30H34F5N5O5S and a molecular weight of 671.69 g/mol. Its IUPAC name is (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118624620
Molecular FormulaC30H34F5N5O5S
Molecular Weight671.69 g/mol
Exact Mass671.22
IUPAC Name(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC(c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3cccc(F)c3F)C2=O)CC1
InChIInChI=1S/C30H34F5N5O5S/c1-29-12-5-13-40(29)39(17-19-6-4-7-22(31)25(19)32)28(43)24(26(29)41)27(42)36-23-9-8-20(30(33,34)35)16-21(23)18-10-14-38(15-11-18)46(44,45)37(2)3/h4,6-9,16,18,41H,5,10-15,17H2,1-3H3,(H,36,42)/t29-/m1/s1
InChIKeyISBOBNCKDFWOCK-GDLZYMKVSA-N
XLogP4.53
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118624620) is (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is CN(C)S(=O)(=O)N1CCC(c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3cccc(F)c3F)C2=O)CC1.
What is the InChIKey of (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ISBOBNCKDFWOCK-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34F5N5O5S/c1-29-12-5-13-40(29)39(17-19-6-4-7-22(31)25(19)32)28(43)24(26(29)41)27(42)36-23-9-8-20(30(33,34)35)16-21(23)18-10-14-38(15-11-18)46(44,45)37(2)3/h4,6-9,16,18,41H,5,10-15,17H2,1-3H3,(H,36,42)/t29-/m1/s1.
What are the key properties of (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 671.69 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[1-(dimethylsulfamoyl)piperidin-4-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118624620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).