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Chemistry

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Also known as: 2227384-17-8, Gnr4jzg668, Cvl354, Cvl-354, Pf06874354, Pf-06874354

Molecular Formula

C₂₃H₂₆N₄O₃

Molecular Weight

406.5 g/mol

InChI Key

OBDLEFCGVHQDFR-NRFANRHFSA-N

FDA UNII

GNR4JZG668

1 2D Structure

Icalcaprant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[[(2S)-2-(3-methoxy-1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

2.1.2 InChI

InChI=1S/C23H26N4O3/c1-26-15-20(23(25-26)29-2)21-4-3-13-27(21)14-16-5-9-18(10-6-16)30-19-11-7-17(8-12-19)22(24)28/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,24,28)/t21-/m0/s1

2.1.3 InChI Key

OBDLEFCGVHQDFR-NRFANRHFSA-N

2.2 Other Identifiers

2.2.1 UNII

GNR4JZG668

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2227384-17-8

2. Gnr4jzg668

3. Cvl354

4. Cvl-354

5. Pf06874354

6. Pf-06874354

7. Refchem:1087136

8. Icalcaprant [inn]

9. Icalcaprant (usan/inn)

10. Icalcaprant [usan]

11. Orb2277626

12. Chembl5314519

13. Schembl20187287

14. Da-64356

15. Hy-156614

16. Cs-0886230

17. D13002

18. 4-(4-{[(2s)-2-(3-methoxy-1-methyl-1h-pyrazol-4-yl)pyrrolidin-1-yl]methyl}phenoxy)benzamide

19. Benzamide, 4-[4-[[(2s)-2-(3-methoxy-1-methyl-1h-pyrazol-4-yl)-1-pyrrolidinyl] Methyl]phenoxy]-

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₆N₄O₃
Molecular Weight	406.5 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	82.6
Heavy Atom Count	30
Formal Charge	0
Complexity	561
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