About tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane
tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane (PubChem CID 144826607) has the molecular formula C26H34F3N5O3
and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane.
Molecular Properties
| Compound Name | tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane |
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| PubChem CID | 144826607 |
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| Molecular Formula | C26H34F3N5O3 |
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| Molecular Weight | 521.58 g/mol |
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| Exact Mass | 521.26 |
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| IUPAC Name | tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane |
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| SMILES | CC(C)(C)OC(=O)N1CC2(CC2)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CCC |
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| InChI | InChI=1S/C23H26F3N5O3.C3H8/c1-21(2,3)34-20(33)31-12-22(6-7-22)9-17(31)19(32)28-11-15-8-16(30-13-29-15)14-4-5-18(27-10-14)23(24,25)26;1-3-2/h4-5,8,10,13,17H,6-7,9,11-12H2,1-3H3,(H,28,32);3H2,1-2H3 |
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| InChIKey | HIHVCYGDUBIXKL-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 97.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.58 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane?
The IUPAC name of tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane (CID 144826607) is tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane.
What is the SMILES notation for tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane?
The canonical SMILES for tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane is CC(C)(C)OC(=O)N1CC2(CC2)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CCC.
What is the InChIKey of tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane?
The InChIKey is HIHVCYGDUBIXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3.C3H8/c1-21(2,3)34-20(33)31-12-22(6-7-22)9-17(31)19(32)28-11-15-8-16(30-13-29-15)14-4-5-18(27-10-14)23(24,25)26;1-3-2/h4-5,8,10,13,17H,6-7,9,11-12H2,1-3H3,(H,28,32);3H2,1-2H3.
What are the key properties of tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane?
tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane has a molecular weight of 521.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;propane is sourced from PubChem (CID 144826607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).