(3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C52H62FN11O4 — CID 177301055

About (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

(3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177301055) has the molecular formula C52H62FN11O4 and a molecular weight of 924.14 g/mol. Its IUPAC name is (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177301055
• Molecular Formula: C52H62FN11O4
• Molecular Weight: 924.14 g/mol
• Exact Mass: 923.50
• IUPAC Name: (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN(Cc2cc3c(cc2F)n([C@@H]2CCC(=O)NC2=O)c(=O)n3C)CCN1CC1CCN(C(=O)c2ccc(C3CCN([C@@H](C)c4cc5c(-c6ccc(N)nc6)ccnc5n4C)CC3)cc2)CC1
• InChI: InChI=1S/C52H62FN11O4/c1-32-29-60(31-39-25-45-46(27-42(39)53)64(52(68)59(45)4)43-10-12-48(65)57-50(43)66)23-24-63(32)30-34-14-19-62(20-15-34)51(67)37-7-5-35(6-8-37)36-16-21-61(22-17-36)33(2)44-26-41-40(13-18-55-49(41)58(44)3)38-9-11-47(54)56-28-38/h5-9,11,13,18,25-28,32-34,36,43H,10,12,14-17,19-24,29-31H2,1-4H3,(H2,54,56)(H,57,65,66)/t32-,33-,43+/m0/s1
• InChIKey: AJPVVGGROHXIBP-JWFSVPAMSA-N
• XLogP: 5.99
• TPSA: 159.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177301055) is (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@H]1CN(Cc2cc3c(cc2F)n([C@@H]2CCC(=O)NC2=O)c(=O)n3C)CCN1CC1CCN(C(=O)c2ccc(C3CCN([C@@H](C)c4cc5c(-c6ccc(N)nc6)ccnc5n4C)CC3)cc2)CC1.

What is the InChIKey of (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is AJPVVGGROHXIBP-JWFSVPAMSA-N. The full InChI is InChI=1S/C52H62FN11O4/c1-32-29-60(31-39-25-45-46(27-42(39)53)64(52(68)59(45)4)43-10-12-48(65)57-50(43)66)23-24-63(32)30-34-14-19-62(20-15-34)51(67)37-7-5-35(6-8-37)36-16-21-61(22-17-36)33(2)44-26-41-40(13-18-55-49(41)58(44)3)38-9-11-47(54)56-28-38/h5-9,11,13,18,25-28,32-34,36,43H,10,12,14-17,19-24,29-31H2,1-4H3,(H2,54,56)(H,57,65,66)/t32-,33-,43+/m0/s1.

What are the key properties of (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

(3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 924.14 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[[(3S)-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]-3-methylpiperazin-1-yl]methyl]-6-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).