N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide

C28H28F4N6O6 — CID 144587373

About N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide

N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 144587373) has the molecular formula C28H28F4N6O6 and a molecular weight of 620.56 g/mol. Its IUPAC name is N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide
• PubChem CID: 144587373
• Molecular Formula: C28H28F4N6O6
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.20
• IUPAC Name: N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide
• SMILES: C#C[C@H]1C(=O)NC(C2CC2)C(=O)NCCC[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2c(F)nc(F)c(F)c2F)[C@H]1O
• InChI: InChI=1S/C28H28F4N6O6/c1-2-13-22(40)16(11-14-18(29)19(30)24(32)38-23(14)31)36-26(42)15(35-28(44)21-17(39)6-4-9-33-21)5-3-10-34-27(43)20(12-7-8-12)37-25(13)41/h1,4,6,9,12-13,15-16,20,22,39-40H,3,5,7-8,10-11H2,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t13-,15+,16+,20?,22+/m1/s1
• InChIKey: QMDLDTNRBPAOBC-YUTBRFILSA-N
• XLogP: -0.02
• TPSA: 182.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide?

The IUPAC name of N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 144587373) is N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide.

What is the SMILES notation for N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide?

The canonical SMILES for N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide is C#C[C@H]1C(=O)NC(C2CC2)C(=O)NCCC[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2c(F)nc(F)c(F)c2F)[C@H]1O.

What is the InChIKey of N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide?

The InChIKey is QMDLDTNRBPAOBC-YUTBRFILSA-N. The full InChI is InChI=1S/C28H28F4N6O6/c1-2-13-22(40)16(11-14-18(29)19(30)24(32)38-23(14)31)36-26(42)15(35-28(44)21-17(39)6-4-9-33-21)5-3-10-34-27(43)20(12-7-8-12)37-25(13)41/h1,4,6,9,12-13,15-16,20,22,39-40H,3,5,7-8,10-11H2,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t13-,15+,16+,20?,22+/m1/s1.

What are the key properties of N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide?

N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 620.56 g/mol, XLogP of -0.02, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R,7S,8S,11S)-3-cyclopropyl-6-ethynyl-7-hydroxy-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,9-triazacyclotetradec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 144587373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).