3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C49H57F3N10O3 — CID 177355521

About 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 177355521) has the molecular formula C49H57F3N10O3 and a molecular weight of 891.06 g/mol. Its IUPAC name is 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 177355521
• Molecular Formula: C49H57F3N10O3
• Molecular Weight: 891.06 g/mol
• Exact Mass: 890.46
• IUPAC Name: 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: C[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C49H57F3N10O3/c1-31(43-28-39-38(13-18-54-46(39)58(43)2)36-7-11-44(53)55-29-36)60-21-16-34(17-22-60)33-3-5-35(6-4-33)48(65)62-19-14-32(15-20-62)30-59-23-25-61(26-24-59)42-10-8-37(27-40(42)49(50,51)52)56-41-9-12-45(63)57-47(41)64/h3-8,10-11,13,18,27-29,31-32,34,41,56H,9,12,14-17,19-26,30H2,1-2H3,(H2,53,55)(H,57,63,64)/t31-,41?/m0/s1
• InChIKey: RLGRIMBZQDDWEW-HCRWCUGGSA-N
• XLogP: 7.07
• TPSA: 144.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.06
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 177355521) is 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is C[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)cc2)CC1.

What is the InChIKey of 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The InChIKey is RLGRIMBZQDDWEW-HCRWCUGGSA-N. The full InChI is InChI=1S/C49H57F3N10O3/c1-31(43-28-39-38(13-18-54-46(39)58(43)2)36-7-11-44(53)55-29-36)60-21-16-34(17-22-60)33-3-5-35(6-4-33)48(65)62-19-14-32(15-20-62)30-59-23-25-61(26-24-59)42-10-8-37(27-40(42)49(50,51)52)56-41-9-12-45(63)57-47(41)64/h3-8,10-11,13,18,27-29,31-32,34,41,56H,9,12,14-17,19-26,30H2,1-2H3,(H2,53,55)(H,57,63,64)/t31-,41?/m0/s1.

What are the key properties of 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 891.06 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 177355521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).