BR102910

CAT: 0127-BUP08279-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08279-02Size:10 mg

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CAS Number

2505339-54-6

Synonyms

4-Thiazolecarboxamide, N-[2-[ (2S) -2-cyano-4,4-difluoro-1-pyrrolidinyl]-2-oxoethyl]-2-[ (3,4-dichlorophenyl) methyl]-

Purity

=95%

Smiles

FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1

Chemical Information

(S)-N-[2-(2-Cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(3,4-dichlorobenzyl)thiazole-4-carboxamide

CAS Number	2505339-54-6
PubChem CID	155754825
IUPAC Name	N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
Molecular Formula	C18H14Cl2F2N4O2S
Molecular Weight	459.3
XLogP	3.9
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	692

SMILES

C1[C@H](N(CC1(F)F)C(=O)CNC(=O)C2=CSC(=N2)CC3=CC(=C(C=C3)Cl)Cl)C#N

InChI

InChI=1S/C18H14Cl2F2N4O2S/c19-12-2-1-10(3-13(12)20)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-11(26)6-23/h1-3,8,11H,4-5,7,9H2,(H,24,28)/t11-/m0/s1

InChIKey

JTSUDVSZJDOOJG-NSHDSACASA-N

Chemical Structure

2D Structure

CAS: 2505339-54-6

CID: 155754825

Formula: C18H14Cl2F2N4O2S

MW: 459.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	459.3
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	458.0182586
Monoisotopic Mass	458.0182586
Topological Polar Surface Area	114 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	692
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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Catalog	Name
HY-W404002-01	BR102910

BR102910

Chemical Information

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