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CHEMISTRY
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Chemistry

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Also known as: 2092925-89-6, Palazestrant [inn], Vu35km56q4, Schembl20528170, Us11672785, compound b, Bdbm605421

Molecular Formula

C₂₈H₃₆FN₃O

Molecular Weight

449.6 g/mol

InChI Key

LBSFUBLFDCAEKV-XHCCPWGMSA-N

FDA UNII

VU35KM56Q4

1 2D Structure

Palazestrant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2.1.2 InChI

InChI=1S/C28H36FN3O/c1-5-14-31-16-22(17-31)33-21-12-10-20(11-13-21)27-26-24(23-8-6-7-9-25(23)30-26)15-19(2)32(27)18-28(3,4)29/h6-13,19,22,27,30H,5,14-18H2,1-4H3/t19-,27-/m1/s1

2.1.3 InChI Key

LBSFUBLFDCAEKV-XHCCPWGMSA-N

2.1.4 Canonical SMILES

CCCN1CC(C1)OC2=CC=C(C=C2)C3C4=C(CC(N3CC(C)(C)F)C)C5=CC=CC=C5N4

2.1.5 Isomeric SMILES

CCCN1CC(C1)OC2=CC=C(C=C2)[C@@H]3C4=C(C[C@H](N3CC(C)(C)F)C)C5=CC=CC=C5N4

2.2 Other Identifiers

2.2.1 UNII

VU35KM56Q4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2092925-89-6

2. Palazestrant [inn]

3. Vu35km56q4

4. Schembl20528170

5. Us11672785, Compound B

6. Bdbm605421

7. Hy-148789

8. Cs-0641077

9. (1r,3r)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-{4-[(1-propylazetidin-3- Yl)oxy]phenyl}-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole

10. 1h-pyrido[3,4-b]indole, 2-(2-fluoro-2-methylpropyl)-2,3,4,9-tetrahydro-3-methyl-1-[4-[(1-propyl-3-azetidinyl)oxy]phenyl]-, (1r,3r)-

2.4 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₆FN₃O
Molecular Weight	449.6 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	31.5
Heavy Atom Count	33
Formal Charge	0
Complexity	645
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