tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride

C43H43ClF10N8O4 — CID 158025715

About tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride

tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (PubChem CID 158025715) has the molecular formula C43H43ClF10N8O4 and a molecular weight of 961.30 g/mol. Its IUPAC name is tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
• PubChem CID: 158025715
• Molecular Formula: C43H43ClF10N8O4
• Molecular Weight: 961.30 g/mol
• Exact Mass: 960.29
• IUPAC Name: tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC2(C[C@H]1C(=O)CCc1cc(-c3ccc(C(F)(F)F)nc3)ncn1)CC2(F)F.Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CC2(CN1)CC2(F)F
• InChI: InChI=1S/C24H25F5N4O3.C19H17F5N4O.ClH/c1-21(2,3)36-20(35)33-12-22(11-23(22,25)26)9-17(33)18(34)6-5-15-8-16(32-13-31-15)14-4-7-19(30-10-14)24(27,28)29;20-18(21)8-17(18)6-14(26-9-17)15(29)3-2-12-5-13(28-10-27-12)11-1-4-16(25-7-11)19(22,23)24;/h4,7-8,10,13,17H,5-6,9,11-12H2,1-3H3;1,4-5,7,10,14,26H,2-3,6,8-9H2;1H/t17-,22?;14-,17?;/m00./s1
• InChIKey: NNQOQGBBIDRHOV-PPDLUCGWSA-N
• XLogP: 8.96
• TPSA: 153.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.30
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?

The IUPAC name of tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (CID 158025715) is tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.

What is the SMILES notation for tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?

The canonical SMILES for tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is CC(C)(C)OC(=O)N1CC2(C[C@H]1C(=O)CCc1cc(-c3ccc(C(F)(F)F)nc3)ncn1)CC2(F)F.Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CC2(CN1)CC2(F)F.

What is the InChIKey of tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?

The InChIKey is NNQOQGBBIDRHOV-PPDLUCGWSA-N. The full InChI is InChI=1S/C24H25F5N4O3.C19H17F5N4O.ClH/c1-21(2,3)36-20(35)33-12-22(11-23(22,25)26)9-17(33)18(34)6-5-15-8-16(32-13-31-15)14-4-7-19(30-10-14)24(27,28)29;20-18(21)8-17(18)6-14(26-9-17)15(29)3-2-12-5-13(28-10-27-12)11-1-4-16(25-7-11)19(22,23)24;/h4,7-8,10,13,17H,5-6,9,11-12H2,1-3H3;1,4-5,7,10,14,26H,2-3,6,8-9H2;1H/t17-,22?;14-,17?;/m00./s1.

What are the key properties of tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?

tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride has a molecular weight of 961.30 g/mol, XLogP of 8.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-2,2-difluoro-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 158025715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).