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GNE 5729 1mg

CAT: 0628-A20295-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A20295-1Size:1 mg
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CAS Number
2026635-66-3

Chemical Information

cis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CAS Number2026635-66-3
PubChem CID122630795
IUPAC Namecis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
Molecular FormulaC17H10Cl2F3N5O
Molecular Weight428.2
XLogP2.2
Topological Polar Surface Area74.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity900
SMILES
C1[C@H]([C@@H]1C2=C(C=CC3=NC(=CC(=O)N32)CN4C(=CC(=N4)C(F)(F)F)Cl)Cl)C#N
InChI
InChI=1S/C17H10Cl2F3N5O/c18-11-1-2-14-24-9(7-26-13(19)5-12(25-26)17(20,21)22)4-15(28)27(14)16(11)10-3-8(10)6-23/h1-2,4-5,8,10H,3,7H2/t8-,10+/m0/s1
InChIKey
GPMGDUIAVSFGGH-WCBMZHEXSA-N
Chemical Structure
2D Structure
2D structure of cis-(1R,2R)-2-[7-chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CAS: 2026635-66-3
CID: 122630795
Formula: C17H10Cl2F3N5O
MW: 428.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.2
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass427.0214498
Monoisotopic Mass427.0214498
Topological Polar Surface Area74.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity900
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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