2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide

C47H54F2N8O4 — CID 176933369

About 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide

2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide (PubChem CID 176933369) has the molecular formula C47H54F2N8O4 and a molecular weight of 833.00 g/mol. Its IUPAC name is 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide
• PubChem CID: 176933369
• Molecular Formula: C47H54F2N8O4
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.42
• IUPAC Name: 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide
• SMILES: CN(C)C(=O)c1cc(-c2ccc(N3CCCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)c(F)c2)c2c(c1)cc(C1=CCCN(C(=O)CCN/C=C\N)C1)n2CC1CC1
• InChI: InChI=1S/C47H54F2N8O4/c1-53(2)47(61)35-23-34-27-42(33-5-3-18-56(29-33)44(59)14-16-51-17-15-50)57(28-30-6-7-30)45(34)37(24-35)32-9-12-41(39(49)26-32)55-20-4-19-54(21-22-55)40-11-8-31(25-38(40)48)36-10-13-43(58)52-46(36)60/h5,8-9,11-12,15,17,23-27,30,36,51H,3-4,6-7,10,13-14,16,18-22,28-29,50H2,1-2H3,(H,52,58,60)/b17-15-
• InChIKey: QWRNRDGIGYBVFM-ICFOKQHNSA-N
• XLogP: 5.96
• TPSA: 136.25 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	833.00
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide?

The IUPAC name of 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide (CID 176933369) is 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide.

What is the SMILES notation for 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide?

The canonical SMILES for 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide is CN(C)C(=O)c1cc(-c2ccc(N3CCCN(c4ccc(C5CCC(=O)NC5=O)cc4F)CC3)c(F)c2)c2c(c1)cc(C1=CCCN(C(=O)CCN/C=C\N)C1)n2CC1CC1.

What is the InChIKey of 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide?

The InChIKey is QWRNRDGIGYBVFM-ICFOKQHNSA-N. The full InChI is InChI=1S/C47H54F2N8O4/c1-53(2)47(61)35-23-34-27-42(33-5-3-18-56(29-33)44(59)14-16-51-17-15-50)57(28-30-6-7-30)45(34)37(24-35)32-9-12-41(39(49)26-32)55-20-4-19-54(21-22-55)40-11-8-31(25-38(40)48)36-10-13-43(58)52-46(36)60/h5,8-9,11-12,15,17,23-27,30,36,51H,3-4,6-7,10,13-14,16,18-22,28-29,50H2,1-2H3,(H,52,58,60)/b17-15-.

What are the key properties of 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide?

2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide has a molecular weight of 833.00 g/mol, XLogP of 5.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-(cyclopropylmethyl)-7-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-1,4-diazepan-1-yl]-3-fluorophenyl]-N,N-dimethylindole-5-carboxamide is sourced from PubChem (CID 176933369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).