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CAS 1708997-42-5

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Also known as: 1708997-42-5, Starbld0005607, Upadacitinib impurity 5, 63fma857lp, Schembl12033556, Mcbxxqjebjjffw-vwnxmtodsa-n

Molecular Formula

C₂₉H₂₉N₅O₄S

Molecular Weight

543.6 g/mol

InChI Key

MCBXXQJEBJJFFW-VWNXMTODSA-N

FDA UNII

63FMA857LP

1 2D Structure

CAS 1708997-42-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C29H29N5O4S/c1-3-22-17-32(29(35)38-19-21-7-5-4-6-8-21)18-24(22)26-15-30-27-16-31-28-25(34(26)27)13-14-33(28)39(36,37)23-11-9-20(2)10-12-23/h4-16,22,24H,3,17-19H2,1-2H3/t22-,24+/m1/s1

2.1.3 InChI Key

MCBXXQJEBJJFFW-VWNXMTODSA-N

2.2 Other Identifiers

2.2.1 UNII

63FMA857LP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1708997-42-5

2. Starbld0005607

3. Upadacitinib Impurity 5

4. 63fma857lp

5. Schembl12033556

6. Mcbxxqjebjjffw-vwnxmtodsa-n

7. G87854

8. (cis)-benzyl 3-ethyl-4-(3-tosyl-3h-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)pyrrolidine-1-carboxylate

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₉N₅O₄S
Molecular Weight	543.6 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	107
Heavy Atom Count	39
Formal Charge	0
Complexity	961
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