3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide

C28H32F5N5O6 — CID 123416356

About 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide

3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (PubChem CID 123416356) has the molecular formula C28H32F5N5O6 and a molecular weight of 629.58 g/mol. Its IUPAC name is 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
• PubChem CID: 123416356
• Molecular Formula: C28H32F5N5O6
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.23
• IUPAC Name: 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
• SMILES: CC(C)CC1NC(=O)C(C)C(O)C(Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C(NC(=O)c2ncccc2O)C(C)NC1=O
• InChI: InChI=1S/C28H32F5N5O6/c1-10(2)8-15-26(42)35-12(4)22(38-28(44)23-16(39)6-5-7-34-23)27(43)36-14(24(40)11(3)25(41)37-15)9-13-17(29)19(31)21(33)20(32)18(13)30/h5-7,10-12,14-15,22,24,39-40H,8-9H2,1-4H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44)
• InChIKey: YAYPLARYWRPEDV-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 169.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

The IUPAC name of 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide (CID 123416356) is 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is CC(C)CC1NC(=O)C(C)C(O)C(Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C(NC(=O)c2ncccc2O)C(C)NC1=O.

What is the InChIKey of 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

The InChIKey is YAYPLARYWRPEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N5O6/c1-10(2)8-15-26(42)35-12(4)22(38-28(44)23-16(39)6-5-7-34-23)27(43)36-14(24(40)11(3)25(41)37-15)9-13-17(29)19(31)21(33)20(32)18(13)30/h5-7,10-12,14-15,22,24,39-40H,8-9H2,1-4H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44).

What are the key properties of 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide?

3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide has a molecular weight of 629.58 g/mol, XLogP of 1.35, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123416356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).