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MGAT2-IN-1 50mg

CAT: 0628-A19983-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19983-50Size:50 mg
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CAS Number
1800025-30-2

Chemical Information

Mgat2-IN-1
CAS Number1800025-30-2
PubChem CID91885570
IUPAC NameN-(4-chloro-2,6-difluorophenyl)-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]-7-(2-oxopyrrolidin-1-yl)-2,3-dihydroindole-5-sulfonamide
Molecular FormulaC27H21ClF5N7O3S
Molecular Weight654.0
XLogP3.9
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1150
SMILES
CN1C(=CC(=N1)C(F)(F)F)C2=CN=C(N=C2)N3CCC4=C3C(=CC(=C4)S(=O)(=O)NC5=C(C=C(C=C5F)Cl)F)N6CCCC6=O
InChI
InChI=1S/C27H21ClF5N7O3S/c1-38-20(11-22(36-38)27(31,32)33)15-12-34-26(35-13-15)40-6-4-14-7-17(10-21(25(14)40)39-5-2-3-23(39)41)44(42,43)37-24-18(29)8-16(28)9-19(24)30/h7-13,37H,2-6H2,1H3
InChIKey
VSZRYLHBOKTNBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mgat2-IN-1
CAS: 1800025-30-2
CID: 91885570
Formula: C27H21ClF5N7O3S
MW: 654.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight654.0
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass653.1035272
Monoisotopic Mass653.1035272
Topological Polar Surface Area122 Ų
Heavy Atom Count44
Formal Charge0
Complexity1150
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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