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

C45H48F3N9O4 — CID 176931670

About 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176931670) has the molecular formula C45H48F3N9O4 and a molecular weight of 835.93 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176931670
• Molecular Formula: C45H48F3N9O4
• Molecular Weight: 835.93 g/mol
• Exact Mass: 835.38
• IUPAC Name: 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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(CCc5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)cc3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C45H48F3N9O4/c1-53(2)45(61)39-26-35-34(25-33(42(48)43(35)51-39)29-5-3-15-56(27-29)41(59)13-18-57-16-4-14-49-57)32-9-8-31(24-37(32)47)55-21-19-54(20-22-55)17-12-28-6-7-30(23-36(28)46)50-38-10-11-40(58)52-44(38)60/h4-9,14,16,23-26,38,50-51H,3,10-13,15,17-22,27H2,1-2H3,(H,52,58,60)
• InChIKey: ZBAUXHVFFKEAOW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 138.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.93
LogP ≤ 5	5.44
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 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176931670) is 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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(CCc5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)cc3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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 ZBAUXHVFFKEAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N9O4/c1-53(2)45(61)39-26-35-34(25-33(42(48)43(35)51-39)29-5-3-15-56(27-29)41(59)13-18-57-16-4-14-49-57)32-9-8-31(24-37(32)47)55-21-19-54(20-22-55)17-12-28-6-7-30(23-36(28)46)50-38-10-11-40(58)52-44(38)60/h4-9,14,16,23-26,38,50-51H,3,10-13,15,17-22,27H2,1-2H3,(H,52,58,60).

What are the key properties of 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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 835.93 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]ethyl]piperazin-1-yl]-2-fluorophenyl]-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 176931670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).