3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H45FN8O4 — CID 167289066

About 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167289066) has the molecular formula C42H45FN8O4 and a molecular weight of 744.87 g/mol. Its IUPAC name is 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167289066
• Molecular Formula: C42H45FN8O4
• Molecular Weight: 744.87 g/mol
• Exact Mass: 744.35
• IUPAC Name: 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(c5ccc(-c6cc(-c7cc8c([nH]7)CCNC8=O)ccn6)c(F)c5)CC4)CC3)c21
• InChI: InChI=1S/C42H45FN8O4/c1-48-39-29(3-2-4-36(39)51(42(48)55)37-7-8-38(52)47-41(37)54)26-13-17-49(18-14-26)24-25-11-19-50(20-12-25)28-5-6-30(32(43)22-28)35-21-27(9-15-44-35)34-23-31-33(46-34)10-16-45-40(31)53/h2-6,9,15,21-23,25-26,37,46H,7-8,10-14,16-20,24H2,1H3,(H,45,53)(H,47,52,54)
• InChIKey: QXJAZHMDCWWLGP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 137.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167289066) is 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(c5ccc(-c6cc(-c7cc8c([nH]7)CCNC8=O)ccn6)c(F)c5)CC4)CC3)c21.

What is the InChIKey of 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is QXJAZHMDCWWLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN8O4/c1-48-39-29(3-2-4-36(39)51(42(48)55)37-7-8-38(52)47-41(37)54)26-13-17-49(18-14-26)24-25-11-19-50(20-12-25)28-5-6-30(32(43)22-28)35-21-27(9-15-44-35)34-23-31-33(46-34)10-16-45-40(31)53/h2-6,9,15,21-23,25-26,37,46H,7-8,10-14,16-20,24H2,1H3,(H,45,53)(H,47,52,54).

What are the key properties of 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 744.87 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-[3-fluoro-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167289066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).