N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide

C27H20ClF5N4O4 — CID 139562572

About N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 139562572) has the molecular formula C27H20ClF5N4O4 and a molecular weight of 594.92 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 139562572
• Molecular Formula: C27H20ClF5N4O4
• Molecular Weight: 594.92 g/mol
• Exact Mass: 594.11
• IUPAC Name: N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: O=C(NC(c1cccc(Cl)c1)C(F)(F)F)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H](O)CC3O)ccc2c1=O
• InChI: InChI=1S/C27H20ClF5N4O4/c28-14-3-1-2-13(8-14)24(27(31,32)33)35-26(41)18-12-36(20-6-4-15(29)9-19(20)30)25-17(23(18)40)5-7-21(34-25)37-11-16(38)10-22(37)39/h1-9,12,16,22,24,38-39H,10-11H2,(H,35,41)/t16-,22?,24?/m0/s1
• InChIKey: UPZRQAFNYMFFIV-GRJOEGEGSA-N
• XLogP: 4.24
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.92
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 139562572) is N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide is O=C(NC(c1cccc(Cl)c1)C(F)(F)F)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H](O)CC3O)ccc2c1=O.

What is the InChIKey of N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is UPZRQAFNYMFFIV-GRJOEGEGSA-N. The full InChI is InChI=1S/C27H20ClF5N4O4/c28-14-3-1-2-13(8-14)24(27(31,32)33)35-26(41)18-12-36(20-6-4-15(29)9-19(20)30)25-17(23(18)40)5-7-21(34-25)37-11-16(38)10-22(37)39/h1-9,12,16,22,24,38-39H,10-11H2,(H,35,41)/t16-,22?,24?/m0/s1.

What are the key properties of N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 594.92 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-1-(2,4-difluorophenyl)-7-[(4S)-2,4-dihydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 139562572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).