Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine

C₄₅H₅₃F₆N₁₁O₇ — CID 158941161

About Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine

Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine (PubChem CID 158941161) has the molecular formula C₄₅H₅₃F₆N₁₁O₇ and a molecular weight of 973.98 g/mol. Its IUPAC name is tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine.

Molecular Properties

• Compound Name: Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine
• PubChem CID: 158941161
• Molecular Formula: C₄₅H₅₃F₆N₁₁O₇
• Molecular Weight: 973.98 g/mol
• Exact Mass: 973.40
• IUPAC Name: tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine
• SMILES: CC(C)(C)OC(=O)N1[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncn2)CCC12CC2.CC(C)(C)OC(=O)N1[C@H](C(=O)O)CCC12CC2.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1
• InChI: InChI=1S/C23H26F3N5O3.C12H19NO4.C10H8F3N5/c1-21(2,3)34-20(33)31-17(6-7-22(31)8-9-22)18(32)5-4-15-10-16(30-13-29-15)14-11-27-19(28-12-14)23(24,25)26;1-11(2,3)17-10(16)13-8(9(14)15)4-5-12(13)6-7-12;11-10(12,13)9-15-3-6(4-16-9)8-1-7(2-14)17-5-18-8/h10-13,17H,4-9H2,1-3H3;8H,4-7H2,1-3H3,(H,14,15);1,3-5H,2,14H2/t17-;8-;/m00./s1
• InChIKey: JKGNKEPUQBISLE-JRECXKOQSA-N
• XLogP: 7.80
• TPSA: 242.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.98
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine?

The IUPAC name of Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine (CID 158941161) is tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine.

What is the SMILES notation for Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine?

The canonical SMILES for Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine is CC(C)(C)OC(=O)N1[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncn2)CCC12CC2.CC(C)(C)OC(=O)N1[C@H](C(=O)O)CCC12CC2.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1.

What is the InChIKey of Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine?

The InChIKey is JKGNKEPUQBISLE-JRECXKOQSA-N. The full InChI is InChI=1S/C23H26F3N5O3.C12H19NO4.C10H8F3N5/c1-21(2,3)34-20(33)31-17(6-7-22(31)8-9-22)18(32)5-4-15-10-16(30-13-29-15)14-11-27-19(28-12-14)23(24,25)26;1-11(2,3)17-10(16)13-8(9(14)15)4-5-12(13)6-7-12;11-10(12,13)9-15-3-6(4-16-9)8-1-7(2-14)17-5-18-8/h10-13,17H,4-9H2,1-3H3;8H,4-7H2,1-3H3,(H,14,15);1,3-5H,2,14H2/t17-;8-;/m00./s1.

What are the key properties of Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine?

Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine has a molecular weight of 973.98 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (5S)-5-[3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-4-azaspiro[2.4]heptane-4-carboxylate;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid;[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 158941161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158941161 — identifiers, structure, computed properties (public domain)

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