2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C28H39F3N6OS — CID 171753440

About 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753440) has the molecular formula C28H39F3N6OS and a molecular weight of 564.72 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 171753440
• Molecular Formula: C28H39F3N6OS
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.29
• IUPAC Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: CN1CNNC1[C@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CC5(CSC5)C4)cn3c2=O)C1
• InChI: InChI=1S/C28H39F3N6OS/c1-34-17-32-33-25(34)24(19-4-2-5-19)20-6-3-7-21(9-20)36-12-23-22(28(29,30)31)8-18(11-37(23)26(36)38)10-35-13-27(14-35)15-39-16-27/h8,11-12,19-21,24-25,32-33H,2-7,9-10,13-17H2,1H3/t20?,21?,24-,25?/m1/s1
• InChIKey: UESLNYKCQIMHAG-TXFBUAMLSA-N
• XLogP: 4.14
• TPSA: 56.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753440) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CN1CNNC1[C@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CC5(CSC5)C4)cn3c2=O)C1.

What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is UESLNYKCQIMHAG-TXFBUAMLSA-N. The full InChI is InChI=1S/C28H39F3N6OS/c1-34-17-32-33-25(34)24(19-4-2-5-19)20-6-3-7-21(9-20)36-12-23-22(28(29,30)31)8-18(11-37(23)26(36)38)10-35-13-27(14-35)15-39-16-27/h8,11-12,19-21,24-25,32-33H,2-7,9-10,13-17H2,1H3/t20?,21?,24-,25?/m1/s1.

What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 564.72 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-(2-thia-6-azaspiro[3.3]heptan-6-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).