About N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 90281214) has the molecular formula C22H19Cl2F2N5O2S
and a molecular weight of 526.40 g/mol. Its IUPAC name is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide |
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| PubChem CID | 90281214 |
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| Molecular Formula | C22H19Cl2F2N5O2S |
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| Molecular Weight | 526.40 g/mol |
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| Exact Mass | 525.06 |
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| IUPAC Name | N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide |
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| SMILES | Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(Cl)nc3C(N)Cc3cc(F)cc(F)c3)c21 |
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| InChI | InChI=1S/C22H19Cl2F2N5O2S/c1-31-21-15(3-5-16(23)19(21)22(29-31)30-34(2,32)33)14-4-6-18(24)28-20(14)17(27)9-11-7-12(25)10-13(26)8-11/h3-8,10,17H,9,27H2,1-2H3,(H,29,30) |
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| InChIKey | LZCXZWBWLGUJRT-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 102.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.40 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The IUPAC name of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 90281214) is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(Cl)nc3C(N)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The InChIKey is LZCXZWBWLGUJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N5O2S/c1-31-21-15(3-5-16(23)19(21)22(29-31)30-34(2,32)33)14-4-6-18(24)28-20(14)17(27)9-11-7-12(25)10-13(26)8-11/h3-8,10,17H,9,27H2,1-2H3,(H,29,30).
What are the key properties of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 526.40 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 90281214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).