tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C23H24F5N5O3 — CID 118019902

About tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 118019902) has the molecular formula C23H24F5N5O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 118019902
• Molecular Formula: C23H24F5N5O3
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.18
• IUPAC Name: tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C[C@H]1C(=O)NCc1cc(-c3ccc(C(F)(F)F)nc3)ncn1)CC2(F)F
• InChI: InChI=1S/C23H24F5N5O3/c1-20(2,3)36-19(35)33-11-21(10-22(21,24)25)7-16(33)18(34)30-9-14-6-15(32-12-31-14)13-4-5-17(29-8-13)23(26,27)28/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,30,34)/t16-,21?/m0/s1
• InChIKey: SWMKUFSZMQRGQD-BJQOMGFOSA-N
• XLogP: 4.21
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 118019902) is tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(C[C@H]1C(=O)NCc1cc(-c3ccc(C(F)(F)F)nc3)ncn1)CC2(F)F.

What is the InChIKey of tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is SWMKUFSZMQRGQD-BJQOMGFOSA-N. The full InChI is InChI=1S/C23H24F5N5O3/c1-20(2,3)36-19(35)33-11-21(10-22(21,24)25)7-16(33)18(34)30-9-14-6-15(32-12-31-14)13-4-5-17(29-8-13)23(26,27)28/h4-6,8,12,16H,7,9-11H2,1-3H3,(H,30,34)/t16-,21?/m0/s1.

What are the key properties of tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 513.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-2,2-difluoro-6-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 118019902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).