4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one

C46H59F4N9O6S — CID 170954043

About 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one

4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one (PubChem CID 170954043) has the molecular formula C46H59F4N9O6S and a molecular weight of 942.09 g/mol. Its IUPAC name is 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one
• PubChem CID: 170954043
• Molecular Formula: C46H59F4N9O6S
• Molecular Weight: 942.09 g/mol
• Exact Mass: 941.42
• IUPAC Name: 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(N2CCC(C(C)(C)O)C2)n1
• InChI: InChI=1S/C46H59F4N9O6S/c1-27-21-30(5-6-33(27)52-42-51-24-32(46(48,49)50)40(54-42)58-18-13-29(26-58)44(2,3)63)66(64,65)31-22-45(23-31)14-19-56(20-15-45)25-28-11-16-57(17-12-28)34-7-8-35-39(38(34)47)55(4)43(62)59(35)36-9-10-37(60)53-41(36)61/h5-8,21,24,28-29,31,36-37,60,63H,9-20,22-23,25-26H2,1-4H3,(H,53,61)(H,51,52,54)
• InChIKey: YXBUZLKZEOOPMY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 178.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.09
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one?

The IUPAC name of 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one (CID 170954043) is 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one.

What is the SMILES notation for 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one?

The canonical SMILES for 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one is Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(N2CCC(C(C)(C)O)C2)n1.

What is the InChIKey of 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one?

The InChIKey is YXBUZLKZEOOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59F4N9O6S/c1-27-21-30(5-6-33(27)52-42-51-24-32(46(48,49)50)40(54-42)58-18-13-29(26-58)44(2,3)63)66(64,65)31-22-45(23-31)14-19-56(20-15-45)25-28-11-16-57(17-12-28)34-7-8-35-39(38(34)47)55(4)43(62)59(35)36-9-10-37(60)53-41(36)61/h5-8,21,24,28-29,31,36-37,60,63H,9-20,22-23,25-26H2,1-4H3,(H,53,61)(H,51,52,54).

What are the key properties of 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one?

4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one has a molecular weight of 942.09 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-(6-hydroxy-2-oxopiperidin-3-yl)-5-[4-[[2-[4-[[4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 170954043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).