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(S) -Berotralstat

CAT: 1596-AR-B06950-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B06950-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1809010-51-2
Synonyms
(S) -1- (3- (aminomethyl) phenyl) -N- (5- ((3-cyanophenyl) ((cyclopropylmethyl) amino) methyl) -2-fluorophenyl) -3- (trifluoromethyl) -1H-pyrazole-5-carboxamide
Molecular Formula
C30H26F4N6O
Molecular Weight
562.57
API Name
Berotralstat

Chemical Information

(S)-Berotralstat
CAS Number1809010-51-2
PubChem CID161221320
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
Molecular FormulaC30H26F4N6O
Molecular Weight562.6
XLogP4.5
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity938
SMILES
C1CC1CN[C@H](C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC(=C5)C#N
InChI
InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m0/s1
InChIKey
UXNXMBYCBRBRFD-NDEPHWFRSA-N
Chemical Structure
2D Structure
2D structure of (S)-Berotralstat
CAS: 1809010-51-2
CID: 161221320
Formula: C30H26F4N6O
MW: 562.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.6
XLogP34.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass562.21042212
Monoisotopic Mass562.21042212
Topological Polar Surface Area109 Ų
Heavy Atom Count41
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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