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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

Rezatapopt
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 Weight 545.6 g/mol
Molecular Formula C28H31F4N5O2
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area70.6
Heavy Atom Count39
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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