About tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate
tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate (PubChem CID 118249043) has the molecular formula C27H29F3N8O2S
and a molecular weight of 586.64 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate |
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| PubChem CID | 118249043 |
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| Molecular Formula | C27H29F3N8O2S |
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| Molecular Weight | 586.64 g/mol |
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| Exact Mass | 586.21 |
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| IUPAC Name | tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C#N)CC1 |
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| InChI | InChI=1S/C27H29F3N8O2S/c1-25(2,3)40-24(39)35-16-26(19-8-4-5-11-33-19)9-13-38(14-10-26)22-17(15-31)36-23(21(32)37-22)41-18-7-6-12-34-20(18)27(28,29)30/h4-8,11-12H,9-10,13-14,16H2,1-3H3,(H2,32,37)(H,35,39) |
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| InChIKey | JYZUEXDGHWULHR-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 142.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.64 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate (CID 118249043) is tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C#N)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
The InChIKey is JYZUEXDGHWULHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2S/c1-25(2,3)40-24(39)35-16-26(19-8-4-5-11-33-19)9-13-38(14-10-26)22-17(15-31)36-23(21(32)37-22)41-18-7-6-12-34-20(18)27(28,29)30/h4-8,11-12H,9-10,13-14,16H2,1-3H3,(H2,32,37)(H,35,39).
What are the key properties of tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate has a molecular weight of 586.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-amino-3-cyano-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-pyridin-2-ylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 118249043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).