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CHEMISTRY
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1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: 2415715-84-1, Fosigotifator [inn], 3fq7xkk8ay, Chembl5315045, Schembl23671648, Ex-a7829a

Molecular Formula

C₂₅H₂₇Cl₂F₂N₂O₉P

Molecular Weight

639.4 g/mol

InChI Key

IURMHIZNAHLQRX-ANYOXOOPSA-N

FDA UNII

3FQ7XKK8AY

1 2D Structure

Fosigotifator

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethyl dihydrogen phosphate

2.1.2 InChI

InChI=1S/C25H27Cl2F2N2O9P/c26-17-3-1-15(9-19(17)28)37-12-22(32)30-24-5-7-25(8-6-24,21(11-24)39-14-40-41(34,35)36)31-23(33)13-38-16-2-4-18(27)20(29)10-16/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,33)(H2,34,35,36)/t21-,24?,25?/m0/s1

2.1.3 InChI Key

IURMHIZNAHLQRX-ANYOXOOPSA-N

2.1.4 Canonical SMILES

C1CC2(CCC1(CC2OCOP(=O)(O)O)NC(=O)COC3=CC(=C(C=C3)Cl)F)NC(=O)COC4=CC(=C(C=C4)Cl)F

2.1.5 Isomeric SMILES

C1CC2(CCC1(C[C@@H]2OCOP(=O)(O)O)NC(=O)COC3=CC(=C(C=C3)Cl)F)NC(=O)COC4=CC(=C(C=C4)Cl)F

2.2 Other Identifiers

2.2.1 UNII

3FQ7XKK8AY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2415715-84-1

2. Fosigotifator [inn]

3. 3fq7xkk8ay

4. Chembl5315045

5. Schembl23671648

6. Ex-a7829a

7. Gtpl12886

8. At38078

9. Hy-153399

10. Compound 131 [us20220251123a1]

11. Cs-0716568

12. (s)-((1,4-bis(2-(4-chloro-3-fluorophenoxy)acetamido)bicyclo[2.2.2]octan-2-yl)oxy)methyl Dihydrogen Phosphate

13. [(2s)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethyl Dihydrogen Phosphate

14. N,n'-[(2s)-2-[(phosphonooxy)methoxy]bicyclo[2.2.2]octane-1,4-diyl]bis[2-(4-chloro-3-fluorophenoxy)acetamide]

2.4 Create Date

2020-08-13

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇Cl₂F₂N₂O₉P
Molecular Weight	639.4 g/mol
XLogP3	3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	153
Heavy Atom Count	41
Formal Charge	0
Complexity	971
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1