About 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11548023) has the molecular formula C24H16Cl2F2N6O
and a molecular weight of 513.34 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide |
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| PubChem CID | 11548023 |
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| Molecular Formula | C24H16Cl2F2N6O |
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| Molecular Weight | 513.34 g/mol |
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| Exact Mass | 512.07 |
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| IUPAC Name | 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide |
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| SMILES | CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1 |
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| InChI | InChI=1S/C24H16Cl2F2N6O/c1-11-21(24(35)32-19-6-13-10-30-34-18(13)9-17(19)28)22(15-3-2-14(25)8-16(15)27)33-23(31-11)12-4-5-29-20(26)7-12/h2-10,22H,1H3,(H,30,34)(H,31,33)(H,32,35) |
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| InChIKey | KZYAHEIPPAPADQ-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 95.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.34 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 11548023) is 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)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)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is KZYAHEIPPAPADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F2N6O/c1-11-21(24(35)32-19-6-13-10-30-34-18(13)9-17(19)28)22(15-3-2-14(25)8-16(15)27)33-23(31-11)12-4-5-29-20(26)7-12/h2-10,22H,1H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide?
4-(4-chloro-2-fluorophenyl)-2-(2-chloro-4-pyridinyl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 513.34 g/mol, XLogP of 5.55, 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)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11548023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).