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Molecule
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
Identifiers
CAS Registry Number
1350653-20-1
SMILES
COC(O)=Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)[nH]c1=N
InChI Key
QZFHIXARHDBPBY-UHFFFAOYSA-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)
Names and Synonyms
- Vericiguat Synonym
- 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 Synonym
- Methyl [4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate Synonym
- Methyl N-[4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate Synonym
- Vericiguat Synonym
- BAY 1021189 Synonym
- MK 1242 Synonym
- Verquvo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.39 g/mol | CAS Common Chemistry |
| 426.3870000000001 g/mol | RDKit | |
| 426.387 g/mol | RDKit | |
| 427.395 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 151.08 Ų | RDKit |
| 140.92 Ų | chempirical lib | |
| LogP | 2.4014699999999998 | RDKit |
| 2.4015 | RDKit | |
| Molar Refractivity | 107.56960000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1053 | RDKit |
| Exact Mass | 426.1364281920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 426.39 g/mol. Edit any field — others recompute live.
