4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C53H59F3N10O7 — CID 171800250

About 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 171800250) has the molecular formula C53H59F3N10O7 and a molecular weight of 1005.11 g/mol. Its IUPAC name is 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 171800250
• Molecular Formula: C53H59F3N10O7
• Molecular Weight: 1005.11 g/mol
• Exact Mass: 1004.45
• IUPAC Name: 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncc(/C=C/CCCN(CC(=O)NC2CCCCC2)C(=O)CCC2CCN(C(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC2)c2n[nH]c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C53H59F3N10O7/c54-53(55,56)38-22-25-58-42(29-38)61-51(71)36-13-11-35(12-14-36)48-47-49(64-63-48)37(30-59-50(47)57)7-3-2-6-26-66(31-44(68)60-39-8-4-1-5-9-39)45(69)21-10-33-23-27-65(28-24-33)46(70)32-73-40-17-15-34(16-18-40)41-19-20-43(67)62-52(41)72/h3,7,11-18,22,25,29-30,33,39,41H,1-2,4-6,8-10,19-21,23-24,26-28,31-32H2,(H2,57,59)(H,60,68)(H,63,64)(H,58,61,71)(H,62,67,72)/b7-3+
• InChIKey: IHDOAUQPJOFXCG-XVNBXDOJSA-N
• XLogP: 7.56
• TPSA: 234.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.11
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 171800250) is 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc(/C=C/CCCN(CC(=O)NC2CCCCC2)C(=O)CCC2CCN(C(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC2)c2n[nH]c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is IHDOAUQPJOFXCG-XVNBXDOJSA-N. The full InChI is InChI=1S/C53H59F3N10O7/c54-53(55,56)38-22-25-58-42(29-38)61-51(71)36-13-11-35(12-14-36)48-47-49(64-63-48)37(30-59-50(47)57)7-3-2-6-26-66(31-44(68)60-39-8-4-1-5-9-39)45(69)21-10-33-23-27-65(28-24-33)46(70)32-73-40-17-15-34(16-18-40)41-19-20-43(67)62-52(41)72/h3,7,11-18,22,25,29-30,33,39,41H,1-2,4-6,8-10,19-21,23-24,26-28,31-32H2,(H2,57,59)(H,60,68)(H,63,64)(H,58,61,71)(H,62,67,72)/b7-3+.

What are the key properties of 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1005.11 g/mol, XLogP of 7.56, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-[(E)-5-[[2-(cyclohexylamino)-2-oxoethyl]-[3-[1-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]piperidin-4-yl]propanoyl]amino]pent-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 171800250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).