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AGI-14100

CAT: 0127-BUP08014-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08014-06Size:200 mg
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CAS Number
1448346-43-7
Synonyms
AGI 14100
Purity
=98%
Smiles
N([C@H](C(NC1CC(F)(F)C1)=O)C2=C(Cl)C=CC=C2)(C(=O)[C@H]3N(C(=O)CC3)C4=CC(C#N)=CC=N4)C5=CC(F)=CC(F)=C5

Chemical Information

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CAS Number1448346-43-7
PubChem CID89699884
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
Molecular FormulaC29H22ClF4N5O3
Molecular Weight600.0
XLogP4.5
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1070
SMILES
C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CC(=C2)F)F)[C@@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
InChI
InChI=1S/C29H22ClF4N5O3/c30-22-4-2-1-3-21(22)26(27(41)37-19-13-29(33,34)14-19)38(20-11-17(31)10-18(32)12-20)28(42)23-5-6-25(40)39(23)24-9-16(15-35)7-8-36-24/h1-4,7-12,19,23,26H,5-6,13-14H2,(H,37,41)/t23-,26-/m0/s1
InChIKey
KICQCOSIQLKQBA-OZXSUGGESA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CAS: 1448346-43-7
CID: 89699884
Formula: C29H22ClF4N5O3
MW: 600.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.0
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass599.1347299
Monoisotopic Mass599.1347299
Topological Polar Surface Area106 Ų
Heavy Atom Count42
Formal Charge0
Complexity1070
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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