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BMS-846372

CAT: 0926-QXB36303-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-QXB36303-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1190363-03-1
Smiles
C1CC (C2=C (CC1C3=C (C (=CC=C3) F) F) C=CC=N2) OC (=O) N4CCC (CC4) N5C6=C (NC5=O) N=CC=C6
Molecular Formula
C28H27F2N5O3
Molecular Weight
519.5 g/mol
Controlled
No

Chemical Information

[(6R,9R)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CAS Number1190363-03-1
PubChem CID46174937
IUPAC Name[(6R,9R)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
Molecular FormulaC28H27F2N5O3
Molecular Weight519.5
XLogP3.7
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity858
SMILES
C1C[C@H](C2=C(C[C@@H]1C3=C(C(=CC=C3)F)F)C=CC=N2)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6
InChI
InChI=1S/C28H27F2N5O3/c29-21-6-1-5-20(24(21)30)17-8-9-23(25-18(16-17)4-2-12-31-25)38-28(37)34-14-10-19(11-15-34)35-22-7-3-13-32-26(22)33-27(35)36/h1-7,12-13,17,19,23H,8-11,14-16H2,(H,32,33,36)/t17-,23-/m1/s1
InChIKey
VUNYPRIWWJSQTR-UZUQRXQVSA-N
Chemical Structure
2D Structure
2D structure of [(6R,9R)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CAS: 1190363-03-1
CID: 46174937
Formula: C28H27F2N5O3
MW: 519.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass519.20819606
Monoisotopic Mass519.20819606
Topological Polar Surface Area87.7 Ų
Heavy Atom Count38
Formal Charge0
Complexity858
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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