3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C46H46F4N6O4 — CID 170727760

About 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170727760) has the molecular formula C46H46F4N6O4 and a molecular weight of 822.90 g/mol. Its IUPAC name is 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170727760
• Molecular Formula: C46H46F4N6O4
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.35
• IUPAC Name: 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C1c2cc3c(cc2C(=O)N1C1CCC(=O)NC1=O)CN(C1CN(C(=O)C2CCC(c4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(F)F)c(F)c4)CC2)C1)C3
• InChI: InChI=1S/C46H46F4N6O4/c1-23-13-33-31-5-3-4-6-37(31)51-42(33)43(55(23)22-39(49)50)41-35(47)16-27(17-36(41)48)25-7-9-26(10-8-25)45(59)54-20-30(21-54)53-18-28-14-32-24(2)56(38-11-12-40(57)52-44(38)58)46(60)34(32)15-29(28)19-53/h3-6,14-17,23,25-26,30,38-39,43,51H,2,7-13,18-22H2,1H3,(H,52,57,58)/t23-,25?,26?,38?,43-/m1/s1
• InChIKey: KXZACFQPUYGPBD-MNKXOOPDSA-N
• XLogP: 6.78
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 170727760) is 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is C=C1c2cc3c(cc2C(=O)N1C1CCC(=O)NC1=O)CN(C1CN(C(=O)C2CCC(c4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(F)F)c(F)c4)CC2)C1)C3.

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

The InChIKey is KXZACFQPUYGPBD-MNKXOOPDSA-N. The full InChI is InChI=1S/C46H46F4N6O4/c1-23-13-33-31-5-3-4-6-37(31)51-42(33)43(55(23)22-39(49)50)41-35(47)16-27(17-36(41)48)25-7-9-26(10-8-25)45(59)54-20-30(21-54)53-18-28-14-32-24(2)56(38-11-12-40(57)52-44(38)58)46(60)34(32)15-29(28)19-53/h3-6,14-17,23,25-26,30,38-39,43,51H,2,7-13,18-22H2,1H3,(H,52,57,58)/t23-,25?,26?,38?,43-/m1/s1.

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

3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 822.90 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[4-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]cyclohexanecarbonyl]azetidin-3-yl]-3-methylidene-1-oxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).