4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C49H54F4N10O4 — CID 171800189

About 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 171800189) has the molecular formula C49H54F4N10O4 and a molecular weight of 923.03 g/mol. Its IUPAC name is 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 171800189
• Molecular Formula: C49H54F4N10O4
• Molecular Weight: 923.03 g/mol
• Exact Mass: 922.43
• IUPAC Name: 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COC1NCCCCC/C=C/c2cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn(c23)[C@H]2C[C@H]1N(CC1CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC1)C2
• InChI: InChI=1S/C49H54F4N10O4/c1-67-48-39-25-35(28-62(39)27-29-17-21-61(22-18-29)38-14-12-32(23-37(38)50)36-13-15-41(64)59-47(36)66)63-44-33(7-5-3-2-4-6-19-56-48)26-57-45(54)42(44)43(60-63)30-8-10-31(11-9-30)46(65)58-40-24-34(16-20-55-40)49(51,52)53/h5,7-12,14,16,20,23-24,26,29,35-36,39,48,56H,2-4,6,13,15,17-19,21-22,25,27-28H2,1H3,(H2,54,57)(H,55,58,65)(H,59,64,66)/b7-5+/t35-,36?,39+,48?/m0/s1
• InChIKey: KQHGQDAAADVESP-MFRVTBDFSA-N
• XLogP: 7.69
• TPSA: 172.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.03
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 171800189) is 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COC1NCCCCC/C=C/c2cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn(c23)[C@H]2C[C@H]1N(CC1CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC1)C2.

What is the InChIKey of 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is KQHGQDAAADVESP-MFRVTBDFSA-N. The full InChI is InChI=1S/C49H54F4N10O4/c1-67-48-39-25-35(28-62(39)27-29-17-21-61(22-18-29)38-14-12-32(23-37(38)50)36-13-15-41(64)59-47(36)66)63-44-33(7-5-3-2-4-6-19-56-48)26-57-45(54)42(44)43(60-63)30-8-10-31(11-9-30)46(65)58-40-24-34(16-20-55-40)49(51,52)53/h5,7-12,14,16,20,23-24,26,29,35-36,39,48,56H,2-4,6,13,15,17-19,21-22,25,27-28H2,1H3,(H2,54,57)(H,55,58,65)(H,59,64,66)/b7-5+/t35-,36?,39+,48?/m0/s1.

What are the key properties of 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 923.03 g/mol, XLogP of 7.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R,13E)-18-amino-4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-6-methoxy-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 171800189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).