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Ivacaftor hydrate 5mg

CAT: 0628-A15133-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A15133-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1134822-07-3

Chemical Information

Ivacaftor hydrate
CAS Number1134822-07-3
PubChem CID78357769
IUPAC NameN-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide;hydrate
Molecular FormulaC24H30N2O4
Molecular Weight410.5
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity671
SMILES
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.O
InChI
InChI=1S/C24H28N2O3.H2O/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28;/h7-13,27H,1-6H3,(H,25,28)(H,26,29);1H2
InChIKey
MYELKYHBCRDZNH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ivacaftor hydrate
CAS: 1134822-07-3
CID: 78357769
Formula: C24H30N2O4
MW: 410.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass410.22055744
Monoisotopic Mass410.22055744
Topological Polar Surface Area79.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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