4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile

C37H40F4N14O2 — CID 157349934

About 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile

4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile (PubChem CID 157349934) has the molecular formula C37H40F4N14O2 and a molecular weight of 788.82 g/mol. Its IUPAC name is 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile
• PubChem CID: 157349934
• Molecular Formula: C37H40F4N14O2
• Molecular Weight: 788.82 g/mol
• Exact Mass: 788.34
• IUPAC Name: 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile
• SMILES: Cc1cc(C)n(C(=O)CC#N)n1.FC1(F)CNC12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
• InChI: InChI=1S/C16H16F2N6O.C13H15F2N5.C8H9N3O/c17-16(18)9-24(12(25)2-5-19)15(16)4-1-7-23(8-15)14-11-3-6-20-13(11)21-10-22-14;14-13(15)6-19-12(13)3-1-5-20(7-12)11-9-2-4-16-10(9)17-8-18-11;1-6-5-7(2)11(10-6)8(12)3-4-9/h3,6,10H,1-2,4,7-9H2,(H,20,21,22);2,4,8,19H,1,3,5-7H2,(H,16,17,18);5H,3H2,1-2H3
• InChIKey: BHKIFBIGBPZZJK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 204.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.82
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

The IUPAC name of 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile (CID 157349934) is 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile.

What is the SMILES notation for 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

The canonical SMILES for 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile is Cc1cc(C)n(C(=O)CC#N)n1.FC1(F)CNC12CCCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2.

What is the InChIKey of 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

The InChIKey is BHKIFBIGBPZZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O.C13H15F2N5.C8H9N3O/c17-16(18)9-24(12(25)2-5-19)15(16)4-1-7-23(8-15)14-11-3-6-20-13(11)21-10-22-14;14-13(15)6-19-12(13)3-1-5-20(7-12)11-9-2-4-16-10(9)17-8-18-11;1-6-5-7(2)11(10-6)8(12)3-4-9/h3,6,10H,1-2,4,7-9H2,(H,20,21,22);2,4,8,19H,1,3,5-7H2,(H,16,17,18);5H,3H2,1-2H3.

What are the key properties of 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile has a molecular weight of 788.82 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 157349934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).