(R) -Elexacaftor

CAT: 0127-BUP22978-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP22978-02Size:10 mg

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CAS Number

2229860-99-3

Synonyms

2-O-Glucosyloxy-4-methoxycinnamic acid

Purity

≥98%

Smiles

C (NS (=O) (=O) C1=CN (C) N=C1C) (=O) C2=C (N=C (C=C2) N3N=C (OCC (C (F) (F) F) (C) C) C=C3) N4C[C@H] (C) CC4 (C) C

Chemical Information

(R)-Elexacaftor

CAS Number	2229860-99-3
PubChem CID	134587287
IUPAC Name	N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
Molecular Formula	C26H34F3N7O4S
Molecular Weight	597.7
XLogP	4.9
Topological Polar Surface Area	133
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	41
Formal Charge	0
Complexity	1050

SMILES

C[C@@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C4=CN(N=C4C)C)(C)C

InChI

InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m1/s1

InChIKey

MVRHVFSOIWFBTE-MRXNPFEDSA-N

Chemical Structure

2D Structure

CAS: 2229860-99-3

CID: 134587287

Formula: C26H34F3N7O4S

MW: 597.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	597.7
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	597.23450825
Monoisotopic Mass	597.23450825
Topological Polar Surface Area	133 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1050
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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(R) -Elexacaftor

Chemical Information

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