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5-(2-Fluorophenyl)-N-Methyl-1-(3-Pyridinylsulfonyl)-1H-Pyrrole-3-Methanamine (2E)-2-Butenedioate (1:1)
CAS: 881681-01-2 | C21H20FN3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
881681-01-2
Molecular Formula:
C21H20FN3O6S
Molecular Mass:
461.47 g/mol
Names and Synonyms:
5-(2-Fluorophenyl)-N-Methyl-1-(3-Pyridinylsulfonyl)-1H-Pyrrole-3-Methanamine (2E)-2-Butenedioate (1:1)
1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-, (2E)-2-butenedioate (1:1)
5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate (1:1)
TAK 438 monofumarate
TAK 438
Vocinti
Takecab
Vonoprazan fumarate
Identifiers:
SMILES:
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O
InChI:
InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.47 g/mol | CAS Common Chemistry |
| 461.4710000000001 g/mol | RDKit | |
| 461.10568457999995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=S(=O)(C=1C=NC=CC1)N2C=C(C=C2C=3C=CC=CC3F)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=ROGSHYHKHPCCJW-WLHGVMLRSA-N | CAS Common Chemistry |
| Name | 5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (2E)-2-butenedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 138.59 Ų | RDKit |
| LogP | 2.3574 | RDKit |
| Molar Refractivity | 113.82210000000008 | RDKit |
