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BAY-598 100mg

CAT: 0628-A17012-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A17012-100Size:100 mg
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CAS Number
1906919-67-2

Chemical Information

N-[(4S)-1-[(Cyanoamino)[[3-(difluoromethoxy)phenyl]imino]methyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CAS Number1906919-67-2
PubChem CID117072551
IUPAC NameN-[(4S)-2-[N-cyano-N'-[3-(difluoromethoxy)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
Molecular FormulaC22H20Cl2F2N6O3
Molecular Weight525.3
XLogP4.4
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity854
SMILES
CCN([C@H]1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)CO
InChI
InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
InChIKey
OTTJIRVZJJGFTK-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of N-[(4S)-1-[(Cyanoamino)[[3-(difluoromethoxy)phenyl]imino]methyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CAS: 1906919-67-2
CID: 117072551
Formula: C22H20Cl2F2N6O3
MW: 525.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.3
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass524.0942002
Monoisotopic Mass524.0942002
Topological Polar Surface Area114 Ų
Heavy Atom Count35
Formal Charge0
Complexity854
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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B6081-5BAY-598
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