KHK-IN-2 10mg

CAT: 0628-A13350-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A13350-10Size:10 mg

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

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CAS Number

2135304-43-5

Chemical Information

Khk-IN-2

CAS Number	2135304-43-5
PubChem CID	129900198
IUPAC Name	6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
Molecular Formula	C16H19F3N4O3
Molecular Weight	372.34
XLogP	0.6
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	573

SMILES

C[C@@]1(CCN(C1)C2=C(C(=CC(=N2)N3C[C@@H]([C@H](C3)O)O)C(F)(F)F)C#N)O

InChI

InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1

InChIKey

FAXXYODRCHXHTQ-HUBLWGQQSA-N

Chemical Structure

2D Structure

CAS: 2135304-43-5

CID: 129900198

Formula: C16H19F3N4O3

MW: 372.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	372.34
XLogP3	0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Exact Mass	372.14092497
Monoisotopic Mass	372.14092497
Topological Polar Surface Area	104 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	573
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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