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Relugolix Impurity 78

CAT: 1596-AR-R10574-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R10574-02Size:25 Units
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CAS Number
2814571-40-7
Synonyms
2- ((2,6-Difluorobenzyl) (isopropoxycarbonyl) amino) -4- ((dimethylamino) methyl) -5- (4- (3-methoxyureido) phenyl) thiophene-3-carboxylic acid
Molecular Formula
C27H30F2N4O6S
Molecular Weight
576.62
API Name
Relugolix

Chemical Information

Lgt5LD77T4
CAS Number2814571-40-7
PubChem CID172866825
IUPAC Name2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylic acid
Molecular FormulaC27H30F2N4O6S
Molecular Weight576.6
XLogP2
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity853
SMILES
CC(C)OC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)NC(=O)NOC)CN(C)C)C(=O)O
InChI
InChI=1S/C27H30F2N4O6S/c1-15(2)39-27(37)33(14-18-20(28)7-6-8-21(18)29)24-22(25(34)35)19(13-32(3)4)23(40-24)16-9-11-17(12-10-16)30-26(36)31-38-5/h6-12,15H,13-14H2,1-5H3,(H,34,35)(H2,30,31,36)
InChIKey
UFOQSIMZNJUYQS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lgt5LD77T4
CAS: 2814571-40-7
CID: 172866825
Formula: C27H30F2N4O6S
MW: 576.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.6
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass576.18541219
Monoisotopic Mass576.18541219
Topological Polar Surface Area149 Ų
Heavy Atom Count40
Formal Charge0
Complexity853
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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