4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide

C44H49F2N9O5 — CID 176932201

About 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide

4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (PubChem CID 176932201) has the molecular formula C44H49F2N9O5 and a molecular weight of 821.93 g/mol. Its IUPAC name is 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 176932201
• Molecular Formula: C44H49F2N9O5
• Molecular Weight: 821.93 g/mol
• Exact Mass: 821.38
• IUPAC Name: 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• SMILES: COc1cc(N2CCN(c3ccc(-c4cc([C@H]5CCCN(C(=O)CCn6cccn6)C5)c(F)c5[nH]c(C(=O)N(C)C)cc45)cc3)CC2)c(F)cc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C44H49F2N9O5/c1-51(2)44(59)36-23-32-30(22-31(41(46)42(32)49-36)28-6-4-15-54(26-28)40(57)13-17-55-16-5-14-47-55)27-7-9-29(10-8-27)52-18-20-53(21-19-52)37-25-38(60-3)35(24-33(37)45)48-34-11-12-39(56)50-43(34)58/h5,7-10,14,16,22-25,28,34,48-49H,4,6,11-13,15,17-21,26H2,1-3H3,(H,50,56,58)/t28-,34?/m0/s1
• InChIKey: GBGOSWCTIOSUEY-GZMKETDRSA-N
• XLogP: 5.36
• TPSA: 148.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (CID 176932201) is 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is COc1cc(N2CCN(c3ccc(-c4cc([C@H]5CCCN(C(=O)CCn6cccn6)C5)c(F)c5[nH]c(C(=O)N(C)C)cc45)cc3)CC2)c(F)cc1NC1CCC(=O)NC1=O.

What is the InChIKey of 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

The InChIKey is GBGOSWCTIOSUEY-GZMKETDRSA-N. The full InChI is InChI=1S/C44H49F2N9O5/c1-51(2)44(59)36-23-32-30(22-31(41(46)42(32)49-36)28-6-4-15-54(26-28)40(57)13-17-55-16-5-14-47-55)27-7-9-29(10-8-27)52-18-20-53(21-19-52)37-25-38(60-3)35(24-33(37)45)48-34-11-12-39(56)50-43(34)58/h5,7-10,14,16,22-25,28,34,48-49H,4,6,11-13,15,17-21,26H2,1-3H3,(H,50,56,58)/t28-,34?/m0/s1.

What are the key properties of 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 821.93 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176932201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).