4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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

C48H50ClF4N9O4 — CID 176932948

About 4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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 176932948) has the molecular formula C48H50ClF4N9O4 and a molecular weight of 928.43 g/mol. Its IUPAC name is 4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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: 176932948
• Molecular Formula: C48H50ClF4N9O4
• Molecular Weight: 928.43 g/mol
• Exact Mass: 927.36
• IUPAC Name: 4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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(C5CCN(c6ccc(C7CCC(=O)NC7=O)c(Cl)c6F)CC5)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C48H50ClF4N9O4/c1-57(2)48(66)36-26-35-34(25-33(43(51)46(35)55-36)28-5-3-16-61(27-28)40(64)14-20-62-17-4-15-54-62)31-7-10-38(45(53)42(31)50)60-23-21-58(22-24-60)29-12-18-59(19-13-29)37-9-6-30(41(49)44(37)52)32-8-11-39(63)56-47(32)65/h4-7,9-10,15,17,25-26,29,32,55H,3,8,11-14,16,18-24,27H2,1-2H3,(H,56,63,65)
• InChIKey: XZDYDAKAEXHNGW-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 130.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.43
LogP ≤ 5	6.96
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-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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 176932948) is 4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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(C5CCN(c6ccc(C7CCC(=O)NC7=O)c(Cl)c6F)CC5)CC4)c(F)c3F)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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 XZDYDAKAEXHNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50ClF4N9O4/c1-57(2)48(66)36-26-35-34(25-33(43(51)46(35)55-36)28-5-3-16-61(27-28)40(64)14-20-62-17-4-15-54-62)31-7-10-38(45(53)42(31)50)60-23-21-58(22-24-60)29-12-18-59(19-13-29)37-9-6-30(41(49)44(37)52)32-8-11-39(63)56-47(32)65/h4-7,9-10,15,17,25-26,29,32,55H,3,8,11-14,16,18-24,27H2,1-2H3,(H,56,63,65).

What are the key properties of 4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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 928.43 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]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 176932948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).