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Chemistry

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Also known as: 2636846-41-6, Rezatapopt [inn], Schembl23144972, 5w59s33kc9, Hy-156633, Cs-0886644

Molecular Formula

C₂₈H₃₁F₄N₅O₂

Molecular Weight

545.6 g/mol

InChI Key

NKRKBSQLUPEVCZ-JTHBVZDNSA-N

FDA UNII

5W59S33KC9

1 2D Structure

Rezatapopt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

2.1.2 InChI

InChI=1S/C28H31F4N5O2/c1-33-27(38)18-9-10-24(26(14-18)39-3)34-12-5-6-19-15-20-22(35-23-11-13-36(2)16-21(23)29)7-4-8-25(20)37(19)17-28(30,31)32/h4,7-10,14-15,21,23,34-35H,11-13,16-17H2,1-3H3,(H,33,38)/t21-,23+/m0/s1

2.1.3 InChI Key

NKRKBSQLUPEVCZ-JTHBVZDNSA-N

2.1.4 Canonical SMILES

CNC(=O)C1=CC(=C(C=C1)NCC#CC2=CC3=C(C=CC=C3N2CC(F)(F)F)NC4CCN(CC4F)C)OC

2.1.5 Isomeric SMILES

CNC(=O)C1=CC(=C(C=C1)NCC#CC2=CC3=C(C=CC=C3N2CC(F)(F)F)N[C@@H]4CCN(C[C@@H]4F)C)OC

2.2 Other Identifiers

2.2.1 UNII

5W59S33KC9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2636846-41-6

2. Rezatapopt [inn]

3. Schembl23144972

4. 5w59s33kc9

5. Hy-156633

6. Cs-0886644

7. 4-[[3-[4-[[(3s,4r)-3-fluoro-1-methyl-4-piperidinyl]amino]-1-(2,2,2-trifluoroethyl)-1h-indol-2-yl]-2-propyn-1-yl]amino]-3-methoxy-n-methylbenzamide

8. Benzamide, 4-[[3-[4-[[(3s,4r)-3-fluoro-1-methyl-4-piperidinyl]amino]-1-(2,2,2-trifluoroethyl)-1h-indol-2-yl]-2-propyn-1-yl]amino]-3-methoxy-n-methyl-

2.4 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₁F₄N₅O₂
Molecular Weight	545.6 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	70.6
Heavy Atom Count	39
Formal Charge	0
Complexity	892
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