About N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 135228336) has the molecular formula C22H30ClFN6OS2
and a molecular weight of 513.11 g/mol. Its IUPAC name is N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 135228336 |
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| Molecular Formula | C22H30ClFN6OS2 |
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| Molecular Weight | 513.11 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide |
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| SMILES | CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccnc(F)c3Cl)c(N)n1)CC2 |
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| InChI | InChI=1S/C22H30ClFN6OS2/c1-21(2,3)33(31)29-15-5-4-7-22(15)8-11-30(12-9-22)16-13-27-20(19(25)28-16)32-14-6-10-26-18(24)17(14)23/h6,10,13,15,29H,4-5,7-9,11-12H2,1-3H3,(H2,25,28)/t15-,33?/m1/s1 |
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| InChIKey | WJTYWWRYTKJYCY-FJNJALAMSA-N |
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| XLogP | 4.59 |
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| TPSA | 97.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.11 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 135228336) is N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccnc(F)c3Cl)c(N)n1)CC2.
What is the InChIKey of N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is WJTYWWRYTKJYCY-FJNJALAMSA-N. The full InChI is InChI=1S/C22H30ClFN6OS2/c1-21(2,3)33(31)29-15-5-4-7-22(15)8-11-30(12-9-22)16-13-27-20(19(25)28-16)32-14-6-10-26-18(24)17(14)23/h6,10,13,15,29H,4-5,7-9,11-12H2,1-3H3,(H2,25,28)/t15-,33?/m1/s1.
What are the key properties of N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 513.11 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-[6-amino-5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135228336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).