7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C31H34F3N7O2S2 — CID 168888598

About 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888598) has the molecular formula C31H34F3N7O2S2 and a molecular weight of 657.79 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168888598
• Molecular Formula: C31H34F3N7O2S2
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.22
• IUPAC Name: 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CN1CC2(C1)CN(c1ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5)n3)c(C3CC3)c1)CCN2
• InChI: InChI=1S/C31H34F3N7O2S2/c1-39-15-30(16-39)17-40(7-6-36-30)19-4-5-23(21(10-19)18-2-3-18)37-29-35-12-22(31(32,33)34)26(38-29)24-11-25-27(45-24)28(42)41(8-9-44-25)20-13-43-14-20/h4-5,10-12,18,20,36H,2-3,6-9,13-17H2,1H3,(H,35,37,38)
• InChIKey: WCDOEVADMAMAEY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888598) is 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CC2(C1)CN(c1ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5)n3)c(C3CC3)c1)CCN2.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is WCDOEVADMAMAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O2S2/c1-39-15-30(16-39)17-40(7-6-36-30)19-4-5-23(21(10-19)18-2-3-18)37-29-35-12-22(31(32,33)34)26(38-29)24-11-25-27(45-24)28(42)41(8-9-44-25)20-13-43-14-20/h4-5,10-12,18,20,36H,2-3,6-9,13-17H2,1H3,(H,35,37,38).

What are the key properties of 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 657.79 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).