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Vericiguat
CAS: 1350653-20-1 | C19H16F2N8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1350653-20-1
Molecular Formula:
C19H16F2N8O2
Molecular Mass:
426.39 g/mol
Names and Synonyms:
Vericiguat
Carbamic acid, N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-, methyl ester
Methyl [4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
Methyl N-[4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
Vericiguat
BAY 1021189
MK 1242
Verquvo
Identifiers:
SMILES:
COC(O)=Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)[nH]c1=N
InChI:
InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 426.39 g/mol | CAS Common Chemistry |
| 426.3870000000001 g/mol | RDKit | |
| 426.1364281920001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC=1C(=NC(=NC1N)C2=NN(C=3N=CC(F)=CC23)CC=4C=CC=CC4F)N | CAS Common Chemistry |
| InChI | InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=QZFHIXARHDBPBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vericiguat | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 151.08 Ų | RDKit |
| LogP | 2.4014699999999998 | RDKit |
| Molar Refractivity | 107.56960000000002 | RDKit |
