6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

C24H18BrF8IN4O3 — CID 134360065

About 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 134360065) has the molecular formula C24H18BrF8IN4O3 and a molecular weight of 769.22 g/mol. Its IUPAC name is 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 134360065
• Molecular Formula: C24H18BrF8IN4O3
• Molecular Weight: 769.22 g/mol
• Exact Mass: 767.95
• IUPAC Name: 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• SMILES: CCC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](I)C3)c(Br)cc2c1=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C24H18BrF8IN4O3/c1-2-17(23(29,30)24(31,32)33)35-22(41)11-6-38(18-13(27)3-9(26)4-14(18)28)20-10(19(11)40)5-12(25)21(36-20)37-7-15(34)16(39)8-37/h3-6,15-17,39H,2,7-8H2,1H3,(H,35,41)/t15-,16-,17?/m1/s1
• InChIKey: DHVFVQNPEXOQEO-YNPPLXCJSA-N
• XLogP: 5.26
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.22
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (CID 134360065) is 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is CCC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](I)C3)c(Br)cc2c1=O)C(F)(F)C(F)(F)F.

What is the InChIKey of 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is DHVFVQNPEXOQEO-YNPPLXCJSA-N. The full InChI is InChI=1S/C24H18BrF8IN4O3/c1-2-17(23(29,30)24(31,32)33)35-22(41)11-6-38(18-13(27)3-9(26)4-14(18)28)20-10(19(11)40)5-12(25)21(36-20)37-7-15(34)16(39)8-37/h3-6,15-17,39H,2,7-8H2,1H3,(H,35,41)/t15-,16-,17?/m1/s1.

What are the key properties of 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 769.22 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-[(3R,4R)-3-hydroxy-4-iodopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134360065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).