(3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H56F3N9O5 — CID 166023790

About (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

(3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166023790) has the molecular formula C46H56F3N9O5 and a molecular weight of 872.01 g/mol. Its IUPAC name is (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166023790
• Molecular Formula: C46H56F3N9O5
• Molecular Weight: 872.01 g/mol
• Exact Mass: 871.44
• IUPAC Name: (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(COC3CCN(C4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C46H56F3N9O5/c1-54-40-24-30(4-11-38(40)58(45(54)62)39-12-13-41(60)52-43(39)61)28-63-35-16-22-56(23-17-35)32-14-20-55(21-15-32)26-29-2-5-31(6-3-29)37-27-57(33-7-9-34(59)10-8-33)42-36(37)25-51-44(53-42)50-19-18-46(47,48)49/h2-6,11,24-25,27,32-35,39,59H,7-10,12-23,26,28H2,1H3,(H,50,51,53)(H,52,60,61)/t33?,34?,39-/m0/s1
• InChIKey: HKHQZUALWNLEAP-BPTXGFMVSA-N
• XLogP: 6.22
• TPSA: 151.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.01
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166023790) is (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(COC3CCN(C4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)CC3)cc21.

What is the InChIKey of (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is HKHQZUALWNLEAP-BPTXGFMVSA-N. The full InChI is InChI=1S/C46H56F3N9O5/c1-54-40-24-30(4-11-38(40)58(45(54)62)39-12-13-41(60)52-43(39)61)28-63-35-16-22-56(23-17-35)32-14-20-55(21-15-32)26-29-2-5-31(6-3-29)37-27-57(33-7-9-34(59)10-8-33)42-36(37)25-51-44(53-42)50-19-18-46(47,48)49/h2-6,11,24-25,27,32-35,39,59H,7-10,12-23,26,28H2,1H3,(H,50,51,53)(H,52,60,61)/t33?,34?,39-/m0/s1.

What are the key properties of (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

(3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 872.01 g/mol, XLogP of 6.22, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[[1-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-4-yl]oxymethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).