GNE-9815

CAT: 0607-BA6536-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6536-25Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2729996-45-4

Form

A solid

Molecular Formula

C26H22FN5O2

Molecular Weight

455.48

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

3-(2-Cyanopropan-2-yl)-N-(2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl)benzamide

CAS Number	2729996-45-4
PubChem CID	155920128
IUPAC Name	3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxopyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
Molecular Formula	C26H22FN5O2
Molecular Weight	455.5
XLogP	3.7
Topological Polar Surface Area	98.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	34
Formal Charge	0
Complexity	866

SMILES

CC1=CC(=C(C=C1C2=CN=C3C(=C2)C=NN(C3=O)C)NC(=O)C4=CC(=CC=C4)C(C)(C)C#N)F

InChI

InChI=1S/C26H22FN5O2/c1-15-8-21(27)22(31-24(33)16-6-5-7-19(10-16)26(2,3)14-28)11-20(15)17-9-18-13-30-32(4)25(34)23(18)29-12-17/h5-13H,1-4H3,(H,31,33)

InChIKey

SXCTZLXYGLXXRY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2729996-45-4

CID: 155920128

Formula: C26H22FN5O2

MW: 455.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	455.5
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	455.17575312
Monoisotopic Mass	455.17575312
Topological Polar Surface Area	98.5 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	866
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes