3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C42H47F2N9O4 — CID 170727894

About 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170727894) has the molecular formula C42H47F2N9O4 and a molecular weight of 779.89 g/mol. Its IUPAC name is 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• PubChem CID: 170727894
• Molecular Formula: C42H47F2N9O4
• Molecular Weight: 779.89 g/mol
• Exact Mass: 779.37
• IUPAC Name: 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)CC3)nc2)N1CC(F)F
• InChI: InChI=1S/C42H47F2N9O4/c1-24-16-30-28-4-2-3-5-32(28)47-37(30)38(52(24)22-35(43)44)26-17-45-42(46-18-26)50-12-10-25(11-13-50)19-49-14-15-51-27(20-49)23-57-39-31-21-53(34-8-9-36(54)48-40(34)55)41(56)29(31)6-7-33(39)51/h2-7,17-18,24-25,27,34-35,38,47H,8-16,19-23H2,1H3,(H,48,54,55)/t24-,27+,34?,38-/m1/s1
• InChIKey: HIPYCPSIFQICFX-ZELNDKNYSA-N
• XLogP: 4.12
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.89
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170727894) is 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)CC3)nc2)N1CC(F)F.

What is the InChIKey of 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The InChIKey is HIPYCPSIFQICFX-ZELNDKNYSA-N. The full InChI is InChI=1S/C42H47F2N9O4/c1-24-16-30-28-4-2-3-5-32(28)47-37(30)38(52(24)22-35(43)44)26-17-45-42(46-18-26)50-12-10-25(11-13-50)19-49-14-15-51-27(20-49)23-57-39-31-21-53(34-8-9-36(54)48-40(34)55)41(56)29(31)6-7-33(39)51/h2-7,17-18,24-25,27,34-35,38,47H,8-16,19-23H2,1H3,(H,48,54,55)/t24-,27+,34?,38-/m1/s1.

What are the key properties of 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 779.89 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[[1-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).