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Also known as: Nacresertib [inn], Mb3qbd4be7, Chembl6068062, Schembl25941222, Schembl27028238, Gtpl13502

Molecular Formula

C₂₂H₂₆N₄O₄

Molecular Weight

410.5 g/mol

InChI Key

XYPANWHZPSKPMX-UHFFFAOYSA-N

FDA UNII

MB3QBD4BE7

1 2D Structure

Nacresertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

2.1.2 InChI

InChI=1S/C22H26N4O4/c1-14-5-4-6-19(26(14)29)21(27)23-18-11-15-13-25(24-17(15)12-20(18)30-3)16-7-9-22(2,28)10-8-16/h4-6,11-13,16,28H,7-10H2,1-3H3,(H,23,27)

2.1.3 InChI Key

XYPANWHZPSKPMX-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

MB3QBD4BE7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nacresertib [inn]

2. Mb3qbd4be7

3. Chembl6068062

4. Schembl25941222

5. Schembl27028238

6. Gtpl13502

7. Compound 001 [wo2021057785]

8. 2-({2-[(1r,4r)-4-hydroxy-4-methylcyclohexyl]-6-methoxy-2h-indazol-5-yl}carbamoyl)-6-methylpyridine 1-oxide

9. 2-pyridinecarboxamide, N-(2-(trans-4-hydroxy-4-methylcyclohexyl)-6-methoxy-2h-indazol-5-yl)-6-methyl-, 1-oxide

10. 2629977-59-7

11. N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

2.4 Create Date

2021-11-10

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆N₄O₄
Molecular Weight	410.5 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	102
Heavy Atom Count	30
Formal Charge	0
Complexity	612
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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