1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide

C56H64F6N12O5S4 — CID 164972571

About 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide

1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 164972571) has the molecular formula C56H64F6N12O5S4 and a molecular weight of 1227.46 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide
• PubChem CID: 164972571
• Molecular Formula: C56H64F6N12O5S4
• Molecular Weight: 1227.46 g/mol
• Exact Mass: 1226.39
• IUPAC Name: 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C#N)(c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.CS(=O)(=O)N1CCC(C(N)=O)(c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1
• InChI: InChI=1S/C28H33F3N6O3S2.C28H31F3N6O2S2/c1-42(39,40)37-10-7-27(8-11-37,25(32)38)18-2-4-19(5-3-18)35-20-13-26(14-20)6-9-36(16-26)23-22-12-21(15-28(29,30)31)41-24(22)34-17-33-23;1-41(38,39)37-10-7-27(16-32,8-11-37)19-2-4-20(5-3-19)35-21-13-26(14-21)6-9-36(17-26)24-23-12-22(15-28(29,30)31)40-25(23)34-18-33-24/h2-5,12,17,20,35H,6-11,13-16H2,1H3,(H2,32,38);2-5,12,18,21,35H,6-11,13-15,17H2,1H3
• InChIKey: DIEKGMIWKPRMEL-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 223.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.46
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide (CID 164972571) is 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C#N)(c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.CS(=O)(=O)N1CCC(C(N)=O)(c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.

What is the InChIKey of 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide?

The InChIKey is DIEKGMIWKPRMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3S2.C28H31F3N6O2S2/c1-42(39,40)37-10-7-27(8-11-37,25(32)38)18-2-4-19(5-3-18)35-20-13-26(14-20)6-9-36(16-26)23-22-12-21(15-28(29,30)31)41-24(22)34-17-33-23;1-41(38,39)37-10-7-27(16-32,8-11-37)19-2-4-20(5-3-19)35-21-13-26(14-21)6-9-36(17-26)24-23-12-22(15-28(29,30)31)40-25(23)34-18-33-24/h2-5,12,17,20,35H,6-11,13-16H2,1H3,(H2,32,38);2-5,12,18,21,35H,6-11,13-15,17H2,1H3.

What are the key properties of 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide?

1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 1227.46 g/mol, XLogP of 9.13, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carbonitrile;1-methylsulfonyl-4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 164972571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).