6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid

C38H36F8N4O8 — CID 174155356

About 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid (PubChem CID 174155356) has the molecular formula C38H36F8N4O8 and a molecular weight of 828.71 g/mol. Its IUPAC name is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid
• PubChem CID: 174155356
• Molecular Formula: C38H36F8N4O8
• Molecular Weight: 828.71 g/mol
• Exact Mass: 828.24
• IUPAC Name: 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(CN2CCOCCOCCN(Cc3cc(-c4c(F)c(F)cc(F)c4F)c(-c4c(F)c(F)cc(F)c4F)c(C(=O)O)n3)CCOCCOCC2)n1
• InChI: InChI=1S/C38H36F8N4O8/c39-24-17-25(40)33(44)30(32(24)43)23-16-22(48-36(38(53)54)29(23)31-34(45)26(41)18-27(42)35(31)46)20-50-6-10-57-14-12-55-8-4-49(5-9-56-13-15-58-11-7-50)19-21-2-1-3-28(47-21)37(51)52/h1-3,16-18H,4-15,19-20H2,(H,51,52)(H,53,54)
• InChIKey: KEEISKSAHQMHOU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 143.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.71
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid?

The IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid (CID 174155356) is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCOCCOCCN(Cc3cc(-c4c(F)c(F)cc(F)c4F)c(-c4c(F)c(F)cc(F)c4F)c(C(=O)O)n3)CCOCCOCC2)n1.

What is the InChIKey of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid?

The InChIKey is KEEISKSAHQMHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F8N4O8/c39-24-17-25(40)33(44)30(32(24)43)23-16-22(48-36(38(53)54)29(23)31-34(45)26(41)18-27(42)35(31)46)20-50-6-10-57-14-12-55-8-4-49(5-9-56-13-15-58-11-7-50)19-21-2-1-3-28(47-21)37(51)52/h1-3,16-18H,4-15,19-20H2,(H,51,52)(H,53,54).

What are the key properties of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid?

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid has a molecular weight of 828.71 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3,4-bis(2,3,5,6-tetrafluorophenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 174155356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).