N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide

C56H53F4N8O4+ — CID 154686000

About N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide

N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide (PubChem CID 154686000) has the molecular formula C56H53F4N8O4+ and a molecular weight of 978.08 g/mol. Its IUPAC name is N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide
• PubChem CID: 154686000
• Molecular Formula: C56H53F4N8O4+
• Molecular Weight: 978.08 g/mol
• Exact Mass: 977.41
• IUPAC Name: N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide
• SMILES: CC1CCCCC(Cn2cnc(-c3ccc(F)cc3)c2-c2ccc(C(=O)Nc3cc[n+](C4CC5CC(Cn6cnc(-c7ccc(F)cc7)c6-c6ccc(C(=O)Nc7ccncc7F)o6)CC4C5)cc3F)o2)C1
• InChI: InChI=1S/C56H52F4N8O4/c1-33-4-2-3-5-34(22-33)28-67-31-62-51(37-6-10-40(57)11-7-37)53(67)47-14-17-50(71-47)56(70)65-45-19-21-66(30-43(45)60)46-26-35-23-36(25-39(46)24-35)29-68-32-63-52(38-8-12-41(58)13-9-38)54(68)48-15-16-49(72-48)55(69)64-44-18-20-61-27-42(44)59/h6-21,27,30-36,39,46H,2-5,22-26,28-29H2,1H3,(H,61,64,69)/p+1
• InChIKey: WPYPBUPMDCWPJY-UHFFFAOYSA-O
• XLogP: 12.57
• TPSA: 136.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.08
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide?

The IUPAC name of N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide (CID 154686000) is N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide is CC1CCCCC(Cn2cnc(-c3ccc(F)cc3)c2-c2ccc(C(=O)Nc3cc[n+](C4CC5CC(Cn6cnc(-c7ccc(F)cc7)c6-c6ccc(C(=O)Nc7ccncc7F)o6)CC4C5)cc3F)o2)C1.

What is the InChIKey of N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide?

The InChIKey is WPYPBUPMDCWPJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H52F4N8O4/c1-33-4-2-3-5-34(22-33)28-67-31-62-51(37-6-10-40(57)11-7-37)53(67)47-14-17-50(71-47)56(70)65-45-19-21-66(30-43(45)60)46-26-35-23-36(25-39(46)24-35)29-68-32-63-52(38-8-12-41(58)13-9-38)54(68)48-15-16-49(72-48)55(69)64-44-18-20-61-27-42(44)59/h6-21,27,30-36,39,46H,2-5,22-26,28-29H2,1H3,(H,61,64,69)/p+1.

What are the key properties of N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide?

N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide has a molecular weight of 978.08 g/mol, XLogP of 12.57, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-1-[3-[[4-(4-fluorophenyl)-5-[5-[(3-fluoro-4-pyridinyl)carbamoyl]furan-2-yl]imidazol-1-yl]methyl]-6-bicyclo[3.2.1]octanyl]pyridin-1-ium-4-yl]-5-[5-(4-fluorophenyl)-3-[(3-methylcycloheptyl)methyl]imidazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 154686000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).