About N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126480903) has the molecular formula C22H29F3N6OS2
and a molecular weight of 514.64 g/mol. Its IUPAC name is N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 126480903 |
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| Molecular Formula | C22H29F3N6OS2 |
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| Molecular Weight | 514.64 g/mol |
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| Exact Mass | 514.18 |
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| IUPAC Name | N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide |
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| SMILES | CC(C)(C)S(=O)N[C@H]1CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2 |
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| InChI | InChI=1S/C22H29F3N6OS2/c1-20(2,3)34(32)30-15-6-7-21(15)8-11-31(12-9-21)16-13-28-19(18(26)29-16)33-14-5-4-10-27-17(14)22(23,24)25/h4-5,10,13,15,30H,6-9,11-12H2,1-3H3,(H2,26,29)/t15-,34?/m0/s1 |
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| InChIKey | HOLXNQYOCCIQTF-SBAZPDKLSA-N |
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| XLogP | 4.42 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.64 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide (CID 126480903) is N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H]1CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.
What is the InChIKey of N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is HOLXNQYOCCIQTF-SBAZPDKLSA-N. The full InChI is InChI=1S/C22H29F3N6OS2/c1-20(2,3)34(32)30-15-6-7-21(15)8-11-31(12-9-21)16-13-28-19(18(26)29-16)33-14-5-4-10-27-17(14)22(23,24)25/h4-5,10,13,15,30H,6-9,11-12H2,1-3H3,(H2,26,29)/t15-,34?/m0/s1.
What are the key properties of N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 514.64 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126480903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).