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

C29H27F5N4O5S2 — CID 118637005

IUPAC(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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)c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3cccc(F)c3F)C2=O)s1
InChIInChI=1S/C29H27F5N4O5S2/c1-28-12-5-13-38(28)37(15-16-6-4-7-19(30)24(16)31)27(41)23(25(28)39)26(40)35-20-9-8-17(29(32,33)34)14-18(20)21-10-11-22(44-21)45(42,43)36(2)3/h4,6-11,14,39H,5,12-13,15H2,1-3H3,(H,35,40)/t28-/m1/s1
InChIKeyGJHMFCUKYKNHNS-MUUNZHRXSA-N
MW670.68 g/mol
LogP5.52
Rot. Bonds7

About (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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-[5-(dimethylsulfamoyl)thiophen-2-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118637005) has the molecular formula C29H27F5N4O5S2 and a molecular weight of 670.68 g/mol. Its IUPAC name is (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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-[5-(dimethylsulfamoyl)thiophen-2-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118637005
Molecular FormulaC29H27F5N4O5S2
Molecular Weight670.68 g/mol
Exact Mass670.13
IUPAC Name(4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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)c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3cccc(F)c3F)C2=O)s1
InChIInChI=1S/C29H27F5N4O5S2/c1-28-12-5-13-38(28)37(15-16-6-4-7-19(30)24(16)31)27(41)23(25(28)39)26(40)35-20-9-8-17(29(32,33)34)14-18(20)21-10-11-22(44-21)45(42,43)36(2)3/h4,6-11,14,39H,5,12-13,15H2,1-3H3,(H,35,40)/t28-/m1/s1
InChIKeyGJHMFCUKYKNHNS-MUUNZHRXSA-N
XLogP5.52
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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-[5-(dimethylsulfamoyl)thiophen-2-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118637005) is (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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-[5-(dimethylsulfamoyl)thiophen-2-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-[5-(dimethylsulfamoyl)thiophen-2-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)c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)C2=C(O)[C@@]3(C)CCCN3N(Cc3cccc(F)c3F)C2=O)s1.
What is the InChIKey of (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-yl]-4-(trifluoromethyl)phenyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is GJHMFCUKYKNHNS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H27F5N4O5S2/c1-28-12-5-13-38(28)37(15-16-6-4-7-19(30)24(16)31)27(41)23(25(28)39)26(40)35-20-9-8-17(29(32,33)34)14-18(20)21-10-11-22(44-21)45(42,43)36(2)3/h4,6-11,14,39H,5,12-13,15H2,1-3H3,(H,35,40)/t28-/m1/s1.
What are the key properties of (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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-[5-(dimethylsulfamoyl)thiophen-2-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 670.68 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[(2,3-difluorophenyl)methyl]-N-[2-[5-(dimethylsulfamoyl)thiophen-2-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 118637005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).