3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide

C26H27F4N5O8 — CID 123866382

About 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide

3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide (PubChem CID 123866382) has the molecular formula C26H27F4N5O8 and a molecular weight of 613.52 g/mol. Its IUPAC name is 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
• PubChem CID: 123866382
• Molecular Formula: C26H27F4N5O8
• Molecular Weight: 613.52 g/mol
• Exact Mass: 613.18
• IUPAC Name: 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
• SMILES: CC1NC(=O)C(C2CCO2)OC(=O)C(C)C(O)C(Cc2c(F)nc(F)c(F)c2F)NC(=O)C1NC(=O)c1ncccc1O
• InChI: InChI=1S/C26H27F4N5O8/c1-9-19(37)12(8-11-15(27)16(28)22(30)35-21(11)29)33-23(38)17(34-24(39)18-13(36)4-3-6-31-18)10(2)32-25(40)20(43-26(9)41)14-5-7-42-14/h3-4,6,9-10,12,14,17,19-20,36-37H,5,7-8H2,1-2H3,(H,32,40)(H,33,38)(H,34,39)
• InChIKey: SETLBMHQBUKAAV-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 189.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.52
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide (CID 123866382) is 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide is CC1NC(=O)C(C2CCO2)OC(=O)C(C)C(O)C(Cc2c(F)nc(F)c(F)c2F)NC(=O)C1NC(=O)c1ncccc1O.

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

The InChIKey is SETLBMHQBUKAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O8/c1-9-19(37)12(8-11-15(27)16(28)22(30)35-21(11)29)33-23(38)17(34-24(39)18-13(36)4-3-6-31-18)10(2)32-25(40)20(43-26(9)41)14-5-7-42-14/h3-4,6,9-10,12,14,17,19-20,36-37H,5,7-8H2,1-2H3,(H,32,40)(H,33,38)(H,34,39).

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

3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide has a molecular weight of 613.52 g/mol, XLogP of -0.22, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123866382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).