N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C54H58FN11O5 — CID 177301768

About N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177301768) has the molecular formula C54H58FN11O5 and a molecular weight of 960.13 g/mol. Its IUPAC name is N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• PubChem CID: 177301768
• Molecular Formula: C54H58FN11O5
• Molecular Weight: 960.13 g/mol
• Exact Mass: 959.46
• IUPAC Name: N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N(C)c5ccc(C6CCN(Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)nc5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C54H58FN11O5/c1-32-25-37(27-41(55)50(32)36-16-22-64(23-17-36)33(2)46-29-40-43(13-19-57-51(40)61(46)5)65-24-18-38(56-3)28-49(65)68)53(70)60(4)39-8-9-42(58-30-39)35-14-20-63(21-15-35)31-34-7-10-44-47(26-34)62(6)54(71)66(44)45-11-12-48(67)59-52(45)69/h7-10,13,16,18-19,24-30,33,35,45,56H,11-12,14-15,17,20-23,31H2,1-6H3,(H,59,67,69)/t33-,45?/m0/s1
• InChIKey: RBTXLRBBCZUYHA-KHIDOSKGSA-N
• XLogP: 6.75
• TPSA: 164.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.13
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The IUPAC name of N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177301768) is N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

What is the SMILES notation for N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The canonical SMILES for N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N(C)c5ccc(C6CCN(Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)nc5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The InChIKey is RBTXLRBBCZUYHA-KHIDOSKGSA-N. The full InChI is InChI=1S/C54H58FN11O5/c1-32-25-37(27-41(55)50(32)36-16-22-64(23-17-36)33(2)46-29-40-43(13-19-57-51(40)61(46)5)65-24-18-38(56-3)28-49(65)68)53(70)60(4)39-8-9-42(58-30-39)35-14-20-63(21-15-35)31-34-7-10-44-47(26-34)62(6)54(71)66(44)45-11-12-48(67)59-52(45)69/h7-10,13,16,18-19,24-30,33,35,45,56H,11-12,14-15,17,20-23,31H2,1-6H3,(H,59,67,69)/t33-,45?/m0/s1.

What are the key properties of N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 960.13 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]-3-pyridinyl]-3-fluoro-N,5-dimethyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177301768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).