1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C19H17F5N4O — CID 158025716

About 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 158025716) has the molecular formula C19H17F5N4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 158025716
• Molecular Formula: C19H17F5N4O
• Molecular Weight: 412.36 g/mol
• Exact Mass: 412.13
• IUPAC Name: 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CC2(CN1)CC2(F)F
• InChI: InChI=1S/C19H17F5N4O/c20-18(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/h1,4-5,7,10,14,26H,2-3,6,8-9H2/t14-,17?/m0/s1
• InChIKey: FMLFLQVBQLCUGS-MBIQTGHCSA-N
• XLogP: 3.45
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.36
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 158025716) is 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CC2(CN1)CC2(F)F.

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

The InChIKey is FMLFLQVBQLCUGS-MBIQTGHCSA-N. The full InChI is InChI=1S/C19H17F5N4O/c20-18(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/h1,4-5,7,10,14,26H,2-3,6,8-9H2/t14-,17?/m0/s1.

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

1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 412.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 158025716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).