Rodatristat 5mg

CAT: 0628-A18820-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A18820-5Size:5 mg

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CAS Number

1673568-73-4

Chemical Information

Rodatristat

an inhibitor of tryptophan hydroxylase-1; structure in first source

CAS Number	1673568-73-4
PubChem CID	117947705
IUPAC Name	(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-carboxylic acid
Molecular Formula	C27H27ClF3N5O3
Molecular Weight	562.0
XLogP	3.2
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	39
Formal Charge	0
Complexity	840

SMILES

C1CN(CCC12C[C@H](NC2)C(=O)O)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F

InChI

InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1

InChIKey

ZNSPHKJFQDEABI-NZQKXSOJSA-N

Chemical Structure

2D Structure

CAS: 1673568-73-4

CID: 117947705

Formula: C27H27ClF3N5O3

MW: 562.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	562.0
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	561.1754519
Monoisotopic Mass	561.1754519
Topological Polar Surface Area	114 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	840
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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Catalog	Name
TRC-R323220-75MG	Rodatristat
HY-101124-01	Rodatristat ethyl
AR-R11315-01	Rodatristat-Ethyl
AR-R11314-01	Rodatristat-d5
AR-R11316-01	Rodatristat-Ethyl-d5
AR-R11317-01	N-Nitroso Rodatristat

Rodatristat 5mg

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