4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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

C49H55F3N10O5 — CID 176934002

About 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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 176934002) has the molecular formula C49H55F3N10O5 and a molecular weight of 921.04 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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: 176934002
• Molecular Formula: C49H55F3N10O5
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.43
• IUPAC Name: 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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: COc1cc(N2CCN(C3CCN(c4ccc(-c5cc(C6=CCCN(C(=O)CCn7cccn7)C6)c(F)c6[nH]c(C(=O)N(C)C)cc56)c(F)c4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C49H55F3N10O5/c1-57(2)49(66)41-26-36-35(25-34(46(52)47(36)55-41)30-6-4-15-61(29-30)45(64)13-19-62-16-5-14-53-62)33-8-7-32(24-37(33)50)58-17-11-31(12-18-58)59-20-22-60(23-21-59)42-28-43(67-3)40(27-38(42)51)54-39-9-10-44(63)56-48(39)65/h5-8,14,16,24-28,31,39,54-55H,4,9-13,15,17-23,29H2,1-3H3,(H,56,63,65)
• InChIKey: XFZBKCBOJDJTOG-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 151.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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 176934002) is 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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 COc1cc(N2CCN(C3CCN(c4ccc(-c5cc(C6=CCCN(C(=O)CCn7cccn7)C6)c(F)c6[nH]c(C(=O)N(C)C)cc56)c(F)c4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O.

What is the InChIKey of 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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 XFZBKCBOJDJTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55F3N10O5/c1-57(2)49(66)41-26-36-35(25-34(46(52)47(36)55-41)30-6-4-15-61(29-30)45(64)13-19-62-16-5-14-53-62)33-8-7-32(24-37(33)50)58-17-11-31(12-18-58)59-20-22-60(23-21-59)42-28-43(67-3)40(27-38(42)51)54-39-9-10-44(63)56-48(39)65/h5-8,14,16,24-28,31,39,54-55H,4,9-13,15,17-23,29H2,1-3H3,(H,56,63,65).

What are the key properties of 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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 921.04 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]piperidin-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 176934002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).