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Petesicatib 10mg

CAT: 0628-A13394-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A13394-10Size:10 mg
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CAS Number
1252637-35-6

Chemical Information

Petesicatib

Petesicatib is under investigation in clinical trial NCT02295332 (A Study of RG7625 in Healthy Volunteers).

CAS Number1252637-35-6
PubChem CID59543597
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
Molecular FormulaC25H23F6N5O4S
Molecular Weight603.5
XLogP2.6
Topological Polar Surface Area134
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity1230
SMILES
CN1C=C(C=N1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F
InChI
InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1
InChIKey
KXAAIORSMACJSI-AEFFLSMTSA-N
Chemical Structure
2D Structure
2D structure of Petesicatib
CAS: 1252637-35-6
CID: 59543597
Formula: C25H23F6N5O4S
MW: 603.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.5
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass603.13749438
Monoisotopic Mass603.13749438
Topological Polar Surface Area134 Ų
Heavy Atom Count41
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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