3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C46H51F4N7O3 — CID 170727727

About 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170727727) has the molecular formula C46H51F4N7O3 and a molecular weight of 825.95 g/mol. Its IUPAC name is 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170727727
• Molecular Formula: C46H51F4N7O3
• Molecular Weight: 825.95 g/mol
• Exact Mass: 825.40
• IUPAC Name: 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(CN4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)CC3)cc2F)N1CC(F)F
• InChI: InChI=1S/C46H51F4N7O3/c1-26-16-35-33-4-2-3-5-38(33)51-43(35)44(56(26)25-40(49)50)42-36(47)19-32(20-37(42)48)54-14-8-27(9-15-54)21-53-12-10-31(11-13-53)55-22-28-17-30-24-57(39-6-7-41(58)52-45(39)59)46(60)34(30)18-29(28)23-55/h2-5,17-20,26-27,31,39-40,44,51H,6-16,21-25H2,1H3,(H,52,58,59)/t26-,39?,44-/m1/s1
• InChIKey: SUWLUVVFPVDOME-CQTKRRCUSA-N
• XLogP: 6.50
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.95
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 170727727) is 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(CN4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)CC3)cc2F)N1CC(F)F.

What is the InChIKey of 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SUWLUVVFPVDOME-CQTKRRCUSA-N. The full InChI is InChI=1S/C46H51F4N7O3/c1-26-16-35-33-4-2-3-5-38(33)51-43(35)44(56(26)25-40(49)50)42-36(47)19-32(20-37(42)48)54-14-8-27(9-15-54)21-53-12-10-31(11-13-53)55-22-28-17-30-24-57(39-6-7-41(58)52-45(39)59)46(60)34(30)18-29(28)23-55/h2-5,17-20,26-27,31,39-40,44,51H,6-16,21-25H2,1H3,(H,52,58,59)/t26-,39?,44-/m1/s1.

What are the key properties of 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 825.95 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).