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NCT-506

CAT: 0013-GTR19205314-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205314-01Size:25 mg
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Description
NCT-506
CAS Number
2231098-99-8
Field of Research
Metabolism Research
Smiles
CS (=O) (=O) N1CCN (CC1) C (=O) c1cnc2ccc (F) cc2c1-c1ccc (cc1) C1 (CC1) C#N
Molecular Formula
C25H23FN4O3S
Molecular Weight
478.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 137628670
CAS Number2231098-99-8
PubChem CID137628670
IUPAC Name1-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
Molecular FormulaC25H23FN4O3S
Molecular Weight478.5
XLogP2.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity924
SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2C4=CC=C(C=C4)C5(CC5)C#N)F
InChI
InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
InChIKey
WIXZFNIBMHEUJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 137628670
CAS: 2231098-99-8
CID: 137628670
Formula: C25H23FN4O3S
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass478.14748994
Monoisotopic Mass478.14748994
Topological Polar Surface Area103 Ų
Heavy Atom Count34
Formal Charge0
Complexity924
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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