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(S, R) -Ivosidenib

CAT: 1596-AR-I04351-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I04351-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2070009-31-1
Synonyms
(S) -N- ((R) -1- (2-chlorophenyl) -2- ((3,3-difluorocyclobutyl) amino) -2-oxoethyl) -1- (4-cyanopyridin-2-yl) -N- (5-fluoropyridin-3-yl) -5-oxopyrrolidine-2-carboxamide
Molecular Formula
C28H22ClF3N6O3
Molecular Weight
582.97
API Name
Ivosidenib

Chemical Information

(S)-N-((R)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
CAS Number2070009-31-1
PubChem CID121230976
IUPAC Name(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
Molecular FormulaC28H22ClF3N6O3
Molecular Weight583.0
XLogP3.4
Topological Polar Surface Area119
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1050
SMILES
C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)[C@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
InChI
InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25+/m0/s1
InChIKey
WIJZXSAJMHAVGX-WIOPSUGQSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-((R)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
CAS: 2070009-31-1
CID: 121230976
Formula: C28H22ClF3N6O3
MW: 583.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.0
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass582.1394008
Monoisotopic Mass582.1394008
Topological Polar Surface Area119 Ų
Heavy Atom Count41
Formal Charge0
Complexity1050
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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