1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[5-(2-fluorophenyl)-4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

2.1.2 InChI

InChI=1S/C19H20FN3O4S/c1-21-10-13-12-23(28(24,25)14-8-9-17(26-2)22-11-14)18(19(13)27-3)15-6-4-5-7-16(15)20/h4-9,11-12,21H,10H2,1-3H3

2.1.3 InChI Key

UDMABANYJMEZDH-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

95BJ28E2RP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 95bj28e2rp

2. 2756367-23-2

3. Refchem:1094259

4. Padoprazanum

5. Padoprazan [inn]

6. Orb2664216

7. Chembl6068026

8. Schembl25225599

9. Schembl30250197

10. Hy-400540

11. 1-[5-(2-fluorophenyl)-4-methoxy-1-(6-methoxypyridine-3-sulfonyl)-1hpyrrol-3-yl]-n-methylmethanamine

12. 1h-pyrrole-3-methanamine, 5-(2-fluorophenyl)-4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-n-methyl-

13. 5-(2-fluorophenyl)-4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-n-methyl-1h-pyrrole-3-methanamine

2.4 Create Date

2022-02-06

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₀FN₃O₄S
Molecular Weight	405.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	90.8
Heavy Atom Count	28
Formal Charge	0
Complexity	602
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

Padoprazan