8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide

C47H57F6N7O6 — CID 148650536

About 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide

8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide (PubChem CID 148650536) has the molecular formula C47H57F6N7O6 and a molecular weight of 930.00 g/mol. Its IUPAC name is 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide.

Molecular Properties

• Compound Name: 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
• PubChem CID: 148650536
• Molecular Formula: C47H57F6N7O6
• Molecular Weight: 930.00 g/mol
• Exact Mass: 929.43
• IUPAC Name: 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
• SMILES: [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(C)=N/[H])c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1
• InChI: InChI=1S/C47H57F6N7O6/c1-28(54)8-4-2-5-9-35(61)20-29-16-33(46(48,49)50)18-31(44(29)65-37-12-14-57-25-37)22-41(63)39-24-40(60-27-59-39)42(64)23-32-19-34(47(51,52)53)17-30(45(32)66-38-13-15-58-26-38)21-36(62)10-6-3-7-11-43(55)56/h16-19,24,27,37-38,54,57-58H,2-15,20-23,25-26H2,1H3,(H3,55,56)/b54-28+/t37-,38-/m1/s1
• InChIKey: NLVFCRWGVVTUBN-GFLNRYMRSA-N
• XLogP: 7.95
• TPSA: 210.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.00
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

The IUPAC name of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide (CID 148650536) is 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide.

What is the SMILES notation for 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

The canonical SMILES for 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide is [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(C)=N/[H])c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1.

What is the InChIKey of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

The InChIKey is NLVFCRWGVVTUBN-GFLNRYMRSA-N. The full InChI is InChI=1S/C47H57F6N7O6/c1-28(54)8-4-2-5-9-35(61)20-29-16-33(46(48,49)50)18-31(44(29)65-37-12-14-57-25-37)22-41(63)39-24-40(60-27-59-39)42(64)23-32-19-34(47(51,52)53)17-30(45(32)66-38-13-15-58-26-38)21-36(62)10-6-3-7-11-43(55)56/h16-19,24,27,37-38,54,57-58H,2-15,20-23,25-26H2,1H3,(H3,55,56)/b54-28+/t37-,38-/m1/s1.

What are the key properties of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide has a molecular weight of 930.00 g/mol, XLogP of 7.95, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide is sourced from PubChem (CID 148650536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).