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Relugolix Impurity 58

CAT: 1596-AR-R10558-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10558-02Size:25 Units
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CAS Number
2591260-10-3
Molecular Formula
C30H30F2N6O6S
Molecular Weight
640.66
API Name
Relugolix

Chemical Information

Propyl (2,6-difluorobenzyl)(4-((dimethylamino)methyl)-3-((6-methoxypyridazin-3-YL)carbamoyl)-5-(4-nitrophenyl)thiophen-2-YL)carbamate
CAS Number2591260-10-3
PubChem CID171935226
IUPAC Namepropyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[(6-methoxypyridazin-3-yl)carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate
Molecular FormulaC30H30F2N6O6S
Molecular Weight640.7
XLogP5
Topological Polar Surface Area171
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity979
SMILES
CCCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)NC4=NN=C(C=C4)OC
InChI
InChI=1S/C30H30F2N6O6S/c1-5-15-44-30(40)37(17-20-22(31)7-6-8-23(20)32)29-26(28(39)33-24-13-14-25(43-4)35-34-24)21(16-36(2)3)27(45-29)18-9-11-19(12-10-18)38(41)42/h6-14H,5,15-17H2,1-4H3,(H,33,34,39)
InChIKey
AOIFYXFKFYOLJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl (2,6-difluorobenzyl)(4-((dimethylamino)methyl)-3-((6-methoxypyridazin-3-YL)carbamoyl)-5-(4-nitrophenyl)thiophen-2-YL)carbamate
CAS: 2591260-10-3
CID: 171935226
Formula: C30H30F2N6O6S
MW: 640.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.7
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass640.19156020
Monoisotopic Mass640.19156020
Topological Polar Surface Area171 Ų
Heavy Atom Count45
Formal Charge0
Complexity979
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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