DHX9-IN-1

CAT: 0607-BA3975-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3975-1Size:1 mg

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

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CAS Number

2973747-89-4

Form

A solid

Molecular Formula

C21H21F2N5O3S

Molecular Weight

461.48

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Dhx9-IN-1

CAS Number	2973747-89-4
PubChem CID	169450650
IUPAC Name	5-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-N-[3-(methanesulfonamido)phenyl]-1-methylpyrrole-3-carboxamide
Molecular Formula	C21H21F2N5O3S
Molecular Weight	461.5
XLogP	1.7
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	32
Formal Charge	0
Complexity	785

SMILES

CN1C=C(C=C1C2=NC=C(C=C2)N3CC(C3)(F)F)C(=O)NC4=CC(=CC=C4)NS(=O)(=O)C

InChI

InChI=1S/C21H21F2N5O3S/c1-27-11-14(20(29)25-15-4-3-5-16(9-15)26-32(2,30)31)8-19(27)18-7-6-17(10-24-18)28-12-21(22,23)13-28/h3-11,26H,12-13H2,1-2H3,(H,25,29)

InChIKey

NFDWKTIXFFIEAC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2973747-89-4

CID: 169450650

Formula: C21H21F2N5O3S

MW: 461.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	461.5
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	461.13331705
Monoisotopic Mass	461.13331705
Topological Polar Surface Area	105 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	785
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

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