4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C42H41F4N9O4 — CID 176932904

About 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176932904) has the molecular formula C42H41F4N9O4 and a molecular weight of 811.84 g/mol. Its IUPAC name is 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176932904
• Molecular Formula: C42H41F4N9O4
• Molecular Weight: 811.84 g/mol
• Exact Mass: 811.32
• IUPAC Name: 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(-c3ccc(N4CCN(c5ncc(C6CCC(=O)NC6=O)cc5F)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C42H41F4N9O4/c1-51(2)42(59)32-21-30-29(20-28(37(45)39(30)49-32)24-5-3-12-54(23-24)35(57)10-14-55-13-4-11-48-55)27-6-8-33(38(46)36(27)44)52-15-17-53(18-16-52)40-31(43)19-25(22-47-40)26-7-9-34(56)50-41(26)58/h4-6,8,11,13,19-22,26,49H,3,7,9-10,12,14-18,23H2,1-2H3,(H,50,56,58)
• InChIKey: NVXWLRJKYIMVQH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 139.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.84
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176932904) is 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(N4CCN(c5ncc(C6CCC(=O)NC6=O)cc5F)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The InChIKey is NVXWLRJKYIMVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F4N9O4/c1-51(2)42(59)32-21-30-29(20-28(37(45)39(30)49-32)24-5-3-12-54(23-24)35(57)10-14-55-13-4-11-48-55)27-6-8-33(38(46)36(27)44)52-15-17-53(18-16-52)40-31(43)19-25(22-47-40)26-7-9-34(56)50-41(26)58/h4-6,8,11,13,19-22,26,49H,3,7,9-10,12,14-18,23H2,1-2H3,(H,50,56,58).

What are the key properties of 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 811.84 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176932904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).