(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide

C45H53FN12O6 — CID 175619634

About (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide

(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide (PubChem CID 175619634) has the molecular formula C45H53FN12O6 and a molecular weight of 876.99 g/mol. Its IUPAC name is (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide.

Molecular Properties

• Compound Name: (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide
• PubChem CID: 175619634
• Molecular Formula: C45H53FN12O6
• Molecular Weight: 876.99 g/mol
• Exact Mass: 876.42
• IUPAC Name: (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCCN4CCC(F)CC4)cc(c21)OCCCO3
• InChI: InChI=1S/C45H53FN12O6/c1-5-57-35(21-28(3)52-57)42(61)50-44-48-33-23-30(27-59)24-37-39(33)55(44)15-7-8-16-56-40-34(49-45(56)51-43(62)36-22-29(4)53-58(36)6-2)25-31(26-38(40)64-20-10-19-63-37)41(60)47-13-9-14-54-17-11-32(46)12-18-54/h7-8,21-27,32H,5-6,9-20H2,1-4H3,(H,47,60)(H,48,50,61)(H,49,51,62)/b8-7+
• InChIKey: GPHXFTAPFSJKEI-BQYQJAHWSA-N
• XLogP: 5.72
• TPSA: 197.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.99
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide?

The IUPAC name of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide (CID 175619634) is (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide.

What is the SMILES notation for (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide?

The canonical SMILES for (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc3c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)NCCCN4CCC(F)CC4)cc(c21)OCCCO3.

What is the InChIKey of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide?

The InChIKey is GPHXFTAPFSJKEI-BQYQJAHWSA-N. The full InChI is InChI=1S/C45H53FN12O6/c1-5-57-35(21-28(3)52-57)42(61)50-44-48-33-23-30(27-59)24-37-39(33)55(44)15-7-8-16-56-40-34(49-45(56)51-43(62)36-22-29(4)53-58(36)6-2)25-31(26-38(40)64-20-10-19-63-37)41(60)47-13-9-14-54-17-11-32(46)12-18-54/h7-8,21-27,32H,5-6,9-20H2,1-4H3,(H,47,60)(H,48,50,61)(H,49,51,62)/b8-7+.

What are the key properties of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide?

(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide has a molecular weight of 876.99 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide is sourced from PubChem (CID 175619634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).