Vismodegib-d4

CAT: 1596-AR-V01516-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V01516-02Size:25 Units

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CAS Number

1450990-33-6

Synonyms

GDC 0449-d4; 2-Chloro-N-[4-chloro-3- (2-pyridinyl) phenyl]-4- (methylsulfonyl) -benzamide-d4

Molecular Formula

C19H10Cl2N2O3SD4

Molecular Weight

425.33

API Name

Vismodegib

Chemical Information

Vismodegib-d4

CAS Number	1450990-33-6
PubChem CID	141333710
IUPAC Name	2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
Molecular Formula	C19H14Cl2N2O3S
Molecular Weight	425.3
XLogP	3.8
Topological Polar Surface Area	84.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	625

SMILES

[2H]C1=C(C(=NC(=C1[2H])C2=C(C=CC(=C2)NC(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl)Cl)[2H])[2H]

InChI

InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)/i2D,3D,4D,9D

InChIKey

BPQMGSKTAYIVFO-CKSJCSQYSA-N

Chemical Structure

2D Structure

CAS: 1450990-33-6

CID: 141333710

Formula: C19H14Cl2N2O3S

MW: 425.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	425.3
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	424.0353259
Monoisotopic Mass	424.0353259
Topological Polar Surface Area	84.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	625
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes