About 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine
2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine (PubChem CID 155591402) has the molecular formula C25H23ClFN5
and a molecular weight of 447.95 g/mol. Its IUPAC name is 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine.
Molecular Properties
| Compound Name | 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine |
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| PubChem CID | 155591402 |
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| Molecular Formula | C25H23ClFN5 |
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| Molecular Weight | 447.95 g/mol |
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| Exact Mass | 447.16 |
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| IUPAC Name | 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine |
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| SMILES | Cc1ccc(Nc2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)c(Cl)n1 |
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| InChI | InChI=1S/C25H23ClFN5/c1-16-10-11-22(25(26)28-16)29-18-7-5-6-17(12-18)13-32-24(19-8-3-4-9-21(19)27)20-14-31(2)15-23(20)30-32/h3-12,29H,13-15H2,1-2H3 |
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| InChIKey | ULKNERWSZONRKD-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 45.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.95 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine?
The IUPAC name of 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine (CID 155591402) is 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine.
What is the SMILES notation for 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine?
The canonical SMILES for 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine is Cc1ccc(Nc2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)c(Cl)n1.
What is the InChIKey of 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine?
The InChIKey is ULKNERWSZONRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5/c1-16-10-11-22(25(26)28-16)29-18-7-5-6-17(12-18)13-32-24(19-8-3-4-9-21(19)27)20-14-31(2)15-23(20)30-32/h3-12,29H,13-15H2,1-2H3.
What are the key properties of 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine?
2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine has a molecular weight of 447.95 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-6-methylpyridin-3-amine is sourced from PubChem (CID 155591402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).