Rodatristat-Ethyl

CAT: 1596-AR-R11315-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R11315-01Size:10 Units

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CAS Number

1673571-51-1

Molecular Formula

C29H31ClF3N5O3

Molecular Weight

590.04

API Name

Rodatristat

Chemical Information

Rodatristat Ethyl

See also: Rodatristat (has active moiety).

CAS Number	1673571-51-1
PubChem CID	92045025
IUPAC Name	ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
Molecular Formula	C29H31ClF3N5O3
Molecular Weight	590.0
XLogP	6.1
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	41
Formal Charge	0
Complexity	871

SMILES

CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1

InChI

InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1

InChIKey

TZSZZENYCISATO-WIOPSUGQSA-N

Chemical Structure

2D Structure

CAS: 1673571-51-1

CID: 92045025

Formula: C29H31ClF3N5O3

MW: 590.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	590.0
XLogP3	6.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	589.2067520
Monoisotopic Mass	589.2067520
Topological Polar Surface Area	103 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	871
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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AR-G02885-01	Ethyl Gallate
AR-E10624-01	Ethyl Butyrate
AR-E02339-01	Ethyl Oleate
AR-B01257-01	Ethyl Benzenesulfonate
AR-S01306-01	Ethyl Sertraline
AR-S10967-01	Ethyl dimethylsulfamate

Alternative Products

Catalog	Name
HY-101124-01	Rodatristat ethyl
A20593-100	Rodatristat ethyl 100mg
A20593-25	Rodatristat ethyl 25mg
A20593-10	Rodatristat ethyl 10mg
A20593-50	Rodatristat ethyl 50mg
A20593-5	Rodatristat ethyl 5mg
A20593-1	Rodatristat ethyl 1mg
TRC-R323220-75MG	Rodatristat
A18820-10	Rodatristat 10mg
A18820-5	Rodatristat 5mg

Rodatristat-Ethyl

Chemical Information

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