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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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Chemistry

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Also known as:

Molecular Formula

C₂₂H₂₇N₅O₂

Molecular Weight

393.5 g/mol

InChI Key

YIFFDXMJVNKGBL-ISLYRVAYSA-N

1 2D Structure

Branaplam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6E)-3-(1H-pyrazol-4-yl)-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1H-pyridazin-6-ylidene]cyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,25,27H,10-11H2,1-4H3,(H,23,24)/b18-17+

2.1.3 InChI Key

YIFFDXMJVNKGBL-ISLYRVAYSA-N

2.1.4 Canonical SMILES

CC1(CC(CC(N1)(C)C)OC2=NNC(=C3C=CC(=CC3=O)C4=CNN=C4)C=C2)C

2.1.5 Isomeric SMILES

CC1(CC(CC(N1)(C)C)OC2=NN/C(=C/3\C=CC(=CC3=O)C4=CNN=C4)/C=C2)C

2.2 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇N₅O₂
Molecular Weight	393.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	393.21647512 g/mol
Monoisotopic Mass	393.21647512 g/mol
Topological Polar Surface Area	91.4 A^2
Heavy Atom Count	29
Formal Charge	0
Complexity	831
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1