4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile

C35H36F4N14O2 — CID 157340673

About 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile

4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile (PubChem CID 157340673) has the molecular formula C35H36F4N14O2 and a molecular weight of 760.76 g/mol. Its IUPAC name is 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile
• PubChem CID: 157340673
• Molecular Formula: C35H36F4N14O2
• Molecular Weight: 760.76 g/mol
• Exact Mass: 760.31
• IUPAC Name: 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile
• SMILES: Cc1cc(C)n(C(=O)CC#N)n1.FC1(F)CNC12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2
• InChI: InChI=1S/C15H14F2N6O.C12H13F2N5.C8H9N3O/c16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13;13-12(14)5-18-11(12)2-4-19(6-11)10-8-1-3-15-9(8)16-7-17-10;1-6-5-7(2)11(10-6)8(12)3-4-9/h2,5,9H,1,3,6-8H2,(H,19,20,21);1,3,7,18H,2,4-6H2,(H,15,16,17);5H,3H2,1-2H3
• InChIKey: BGIXAPUMBKTJEN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 204.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.76
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

The IUPAC name of 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile (CID 157340673) is 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile.

What is the SMILES notation for 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

The canonical SMILES for 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile is Cc1cc(C)n(C(=O)CC#N)n1.FC1(F)CNC12CCN(c1ncnc3[nH]ccc13)C2.N#CCC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2.

What is the InChIKey of 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

The InChIKey is BGIXAPUMBKTJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N6O.C12H13F2N5.C8H9N3O/c16-15(17)8-23(11(24)1-4-18)14(15)3-6-22(7-14)13-10-2-5-19-12(10)20-9-21-13;13-12(14)5-18-11(12)2-4-19(6-11)10-8-1-3-15-9(8)16-7-17-10;1-6-5-7(2)11(10-6)8(12)3-4-9/h2,5,9H,1,3,6-8H2,(H,19,20,21);1,3,7,18H,2,4-6H2,(H,15,16,17);5H,3H2,1-2H3.

What are the key properties of 4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile?

4-(3,3-difluoro-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile has a molecular weight of 760.76 g/mol, XLogP of 3.50, 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-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine;3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 157340673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).