About 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11649154) has the molecular formula C25H19Cl2FN6O
and a molecular weight of 509.37 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide |
|---|
| PubChem CID | 11649154 |
|---|
| Molecular Formula | C25H19Cl2FN6O |
|---|
| Molecular Weight | 509.37 g/mol |
|---|
| Exact Mass | 508.10 |
|---|
| IUPAC Name | 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide |
|---|
| SMILES | CC1=C(C(=O)Nc2ccc3n[nH]c(C)c3c2)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1 |
|---|
| InChI | InChI=1S/C25H19Cl2FN6O/c1-12-18-11-16(4-6-20(18)34-33-12)31-25(35)22-13(2)30-24(14-7-8-29-21(27)9-14)32-23(22)17-5-3-15(26)10-19(17)28/h3-11,23H,1-2H3,(H,30,32)(H,31,35)(H,33,34) |
|---|
| InChIKey | VLMQNCCSDWVDDD-UHFFFAOYSA-N |
|---|
| XLogP | 5.72 |
|---|
| TPSA | 95.06 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 509.37 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 11649154) is 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3n[nH]c(C)c3c2)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is VLMQNCCSDWVDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN6O/c1-12-18-11-16(4-6-20(18)34-33-12)31-25(35)22-13(2)30-24(14-7-8-29-21(27)9-14)32-23(22)17-5-3-15(26)10-19(17)28/h3-11,23H,1-2H3,(H,30,32)(H,31,35)(H,33,34).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 509.37 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-6-methyl-N-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11649154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).