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

C48H59FN10O3 — CID 177355297

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

3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355297) has the molecular formula C48H59FN10O3 and a molecular weight of 843.07 g/mol. Its IUPAC name is 3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 177355297
• Molecular Formula: C48H59FN10O3
• Molecular Weight: 843.07 g/mol
• Exact Mass: 842.48
• IUPAC Name: 3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: C[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(O)N3CCN(CC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C48H59FN10O3/c1-31(43-28-39-38(13-18-51-46(39)55(43)2)36-7-11-44(50)52-29-36)57-21-16-34(17-22-57)33-3-5-35(6-4-33)48(62)59-25-23-56(24-26-59)30-32-14-19-58(20-15-32)42-10-8-37(27-40(42)49)53-41-9-12-45(60)54-47(41)61/h3-8,10-11,13,18,27-29,31-32,34,41,48,53,62H,9,12,14-17,19-26,30H2,1-2H3,(H2,50,52)(H,54,60,61)/t31-,41?,48?/m0/s1
• InChIKey: QEPSYEFSXVCYQC-QBHJYDCYSA-N
• XLogP: 6.04
• TPSA: 148.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.07
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177355297) is 3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is C[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(O)N3CCN(CC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1.

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

The InChIKey is QEPSYEFSXVCYQC-QBHJYDCYSA-N. The full InChI is InChI=1S/C48H59FN10O3/c1-31(43-28-39-38(13-18-51-46(39)55(43)2)36-7-11-44(50)52-29-36)57-21-16-34(17-22-57)33-3-5-35(6-4-33)48(62)59-25-23-56(24-26-59)30-32-14-19-58(20-15-32)42-10-8-37(27-40(42)49)53-41-9-12-45(60)54-47(41)61/h3-8,10-11,13,18,27-29,31-32,34,41,48,53,62H,9,12,14-17,19-26,30H2,1-2H3,(H2,50,52)(H,54,60,61)/t31-,41?,48?/m0/s1.

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

3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 843.07 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-hydroxymethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).