1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

VUNYPRIWWJSQTR-UZUQRXQVSA-N

2.1.4 Canonical 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

2.1.5 Isomeric 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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bms-846372

2.2.2 Depositor-Supplied Synonyms

1. Bms-846372

2. 1190363-03-1

3. Chembl2063115

4. Schembl828517

5. Bdbm50388882

6. Cid 46174937

2.3 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₇F₂N₅O₃
Molecular Weight	519.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	519.20819606 g/mol
Monoisotopic Mass	519.20819606 g/mol
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	858
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

BMS-846372

BMS-846372

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