4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C49H45F3N10O6 — CID 171800187

About 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 171800187) has the molecular formula C49H45F3N10O6 and a molecular weight of 926.96 g/mol. Its IUPAC name is 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 171800187
• Molecular Formula: C49H45F3N10O6
• Molecular Weight: 926.96 g/mol
• Exact Mass: 926.35
• IUPAC Name: 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncc2n3c(nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c13)[C@@H]1CC[C@H](C1)NC(=O)CN(C(=O)CCCC#Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)CC/C=C\2
• InChI: InChI=1S/C49H45F3N10O6/c50-49(51,52)33-19-20-54-38(24-33)57-46(66)30-12-10-29(11-13-30)42-43-44(53)55-25-35-7-4-5-21-60(27-40(64)56-34-15-14-31(23-34)45(59-42)62(35)43)41(65)8-3-1-2-6-28-9-16-36-32(22-28)26-61(48(36)68)37-17-18-39(63)58-47(37)67/h4,7,9-13,16,19-20,22,24-25,31,34,37H,1,3,5,8,14-15,17-18,21,23,26-27H2,(H2,53,55)(H,56,64)(H,54,57,66)(H,58,63,67)/b7-4-/t31-,34-,37?/m1/s1
• InChIKey: KJYRBXICLKTLEB-CWHJUKLHSA-N
• XLogP: 5.63
• TPSA: 214.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 171800187) is 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc2n3c(nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c13)[C@@H]1CC[C@H](C1)NC(=O)CN(C(=O)CCCC#Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)CC/C=C\2.

What is the InChIKey of 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is KJYRBXICLKTLEB-CWHJUKLHSA-N. The full InChI is InChI=1S/C49H45F3N10O6/c50-49(51,52)33-19-20-54-38(24-33)57-46(66)30-12-10-29(11-13-30)42-43-44(53)55-25-35-7-4-5-21-60(27-40(64)56-34-15-14-31(23-34)45(59-42)62(35)43)41(65)8-3-1-2-6-28-9-16-36-32(22-28)26-61(48(36)68)37-17-18-39(63)58-47(37)67/h4,7,9-13,16,19-20,22,24-25,31,34,37H,1,3,5,8,14-15,17-18,21,23,26-27H2,(H2,53,55)(H,56,64)(H,54,57,66)(H,58,63,67)/b7-4-/t31-,34-,37?/m1/s1.

What are the key properties of 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 926.96 g/mol, XLogP of 5.63, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5R,12E)-17-amino-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]-7-oxo-6,9,16,20,21-pentazatetracyclo[12.6.1.12,5.018,21]docosa-1(20),12,14,16,18-pentaen-19-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 171800187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).