N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

C22H16ClF7N4O3 — CID 134360016

About N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 134360016) has the molecular formula C22H16ClF7N4O3 and a molecular weight of 552.83 g/mol. Its IUPAC name is N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 134360016
• Molecular Formula: C22H16ClF7N4O3
• Molecular Weight: 552.83 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)N[C@H](Cl)C(F)(F)F)cn3-c2c(F)cc(F)cc2F)C[C@H]1O
• InChI: InChI=1S/C22H16ClF7N4O3/c1-8-5-33(7-15(8)35)19-14(27)4-10-17(36)11(20(37)32-21(23)22(28,29)30)6-34(18(10)31-19)16-12(25)2-9(24)3-13(16)26/h2-4,6,8,15,21,35H,5,7H2,1H3,(H,32,37)/t8-,15-,21+/m1/s1
• InChIKey: MQJSMHRATHYBCU-KVTSBQEPSA-N
• XLogP: 3.62
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.83
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (CID 134360016) is N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)N[C@H](Cl)C(F)(F)F)cn3-c2c(F)cc(F)cc2F)C[C@H]1O.

What is the InChIKey of N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is MQJSMHRATHYBCU-KVTSBQEPSA-N. The full InChI is InChI=1S/C22H16ClF7N4O3/c1-8-5-33(7-15(8)35)19-14(27)4-10-17(36)11(20(37)32-21(23)22(28,29)30)6-34(18(10)31-19)16-12(25)2-9(24)3-13(16)26/h2-4,6,8,15,21,35H,5,7H2,1H3,(H,32,37)/t8-,15-,21+/m1/s1.

What are the key properties of N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 552.83 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-chloro-2,2,2-trifluoroethyl]-6-fluoro-7-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134360016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).