TAK1-IN-2

CAT: 0607-BA6472-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6472-10Size:10 mg

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

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CAS Number

2763213-98-3

Form

A solid

Molecular Formula

C26H26F2N6O5

Molecular Weight

540.52

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Tak1-IN-2

CAS Number	2763213-98-3
PubChem CID	162640852
IUPAC Name	2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide
Molecular Formula	C26H26F2N6O5
Molecular Weight	540.5
XLogP	1.8
Topological Polar Surface Area	151
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	39
Formal Charge	0
Complexity	925

SMILES

C[C@H](C(=O)NC)N(CC1=CC=CC=C1OC(F)F)C(=O)C2=CN=C(N2)C(=O)N3CC4=C(C3)C=C(C=C4)C(=O)N

InChI

InChI=1S/C26H26F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-10,14,26H,11-13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1

InChIKey

QEAYKBGEHPZBIL-CQSZACIVSA-N

Chemical Structure

2D Structure

CAS: 2763213-98-3

CID: 162640852

Formula: C26H26F2N6O5

MW: 540.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	540.5
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	540.19327428
Monoisotopic Mass	540.19327428
Topological Polar Surface Area	151 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	925
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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