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FT 671

CAT: 0926-BF166966-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BF166966-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1959551-26-8
MDL Number
MFCD31630728
Smiles
C1CN (CCC1 (CN2C=NC3=C (C2=O) C=NN3C4=CC=C (C=C4) F) O) C (=O) C[C@@H] (C (F) F) N5C=CC (=N5) F
Molecular Formula
C24H23F4N7O3
Molecular Weight
533.48 g/mol
Controlled
No

Chemical Information

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS Number1959551-26-8
PubChem CID121457027
IUPAC Name5-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
Molecular FormulaC24H23F4N7O3
Molecular Weight533.5
XLogP1.7
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity898
SMILES
C1CN(CCC1(CN2C=NC3=C(C2=O)C=NN3C4=CC=C(C=C4)F)O)C(=O)C[C@@H](C(F)F)N5C=CC(=N5)F
InChI
InChI=1S/C24H23F4N7O3/c25-15-1-3-16(4-2-15)35-22-17(12-30-35)23(37)33(14-29-22)13-24(38)6-9-32(10-7-24)20(36)11-18(21(27)28)34-8-5-19(26)31-34/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m0/s1
InChIKey
BLSNYSFLZAWBIV-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of (S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS: 1959551-26-8
CID: 121457027
Formula: C24H23F4N7O3
MW: 533.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.5
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass533.17985027
Monoisotopic Mass533.17985027
Topological Polar Surface Area109 Ų
Heavy Atom Count38
Formal Charge0
Complexity898
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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