4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide

C44H47F2N7O4 — CID 176931981

About 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide

4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (PubChem CID 176931981) has the molecular formula C44H47F2N7O4 and a molecular weight of 775.90 g/mol. Its IUPAC name is 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 176931981
• Molecular Formula: C44H47F2N7O4
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.37
• IUPAC Name: 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(-c3ccc(C4CCN(c5ccc(C6CCC(=O)NC6=O)cc5F)CC4)cc3)cc([C@@H]3CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C44H47F2N7O4/c1-50(2)44(57)37-25-35-33(24-34(41(46)42(35)48-37)31-5-3-18-52(26-31)40(55)16-22-53-19-4-17-47-53)29-8-6-27(7-9-29)28-14-20-51(21-15-28)38-12-10-30(23-36(38)45)32-11-13-39(54)49-43(32)56/h4,6-10,12,17,19,23-25,28,31-32,48H,3,5,11,13-16,18,20-22,26H2,1-2H3,(H,49,54,56)/t31-,32?/m1/s1
• InChIKey: NVTOLWMBDNUMQT-XGDNGBMYSA-N
• XLogP: 6.71
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.90
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (CID 176931981) is 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(C4CCN(c5ccc(C6CCC(=O)NC6=O)cc5F)CC4)cc3)cc([C@@H]3CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

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

The InChIKey is NVTOLWMBDNUMQT-XGDNGBMYSA-N. The full InChI is InChI=1S/C44H47F2N7O4/c1-50(2)44(57)37-25-35-33(24-34(41(46)42(35)48-37)31-5-3-18-52(26-31)40(55)16-22-53-19-4-17-47-53)29-8-6-27(7-9-29)28-14-20-51(21-15-28)38-12-10-30(23-36(38)45)32-11-13-39(54)49-43(32)56/h4,6-10,12,17,19,23-25,28,31-32,48H,3,5,11,13-16,18,20-22,26H2,1-2H3,(H,49,54,56)/t31-,32?/m1/s1.

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

4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 775.90 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176931981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).