1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide

C22H17ClF6N4O4 — CID 134360192

IUPAC1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2Cl)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)C(F)(F)F
InChIInChI=1S/C22H17ClF6N4O4/c1-8(22(27,28)29)30-21(37)11-5-33(17-12(23)2-9(24)3-13(17)25)19-10(18(11)36)4-14(26)20(31-19)32-6-15(34)16(35)7-32/h2-5,8,15-16,34-35H,6-7H2,1H3,(H,30,37)/t8-,15+,16+/m0/s1
InChIKeyOJRKYMKLSGHEHI-OCJYXSBASA-N
MW550.84 g/mol
LogP2.68
Rot. Bonds4

About 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide

1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide (PubChem CID 134360192) has the molecular formula C22H17ClF6N4O4 and a molecular weight of 550.84 g/mol. Its IUPAC name is 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide
PubChem CID134360192
Molecular FormulaC22H17ClF6N4O4
Molecular Weight550.84 g/mol
Exact Mass550.08
IUPAC Name1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2Cl)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)C(F)(F)F
InChIInChI=1S/C22H17ClF6N4O4/c1-8(22(27,28)29)30-21(37)11-5-33(17-12(23)2-9(24)3-13(17)25)19-10(18(11)36)4-14(26)20(31-19)32-6-15(34)16(35)7-32/h2-5,8,15-16,34-35H,6-7H2,1H3,(H,30,37)/t8-,15+,16+/m0/s1
InChIKeyOJRKYMKLSGHEHI-OCJYXSBASA-N
XLogP2.68
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.84
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide with MolForge

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Related Compounds

1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134346885
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
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 139431794
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134360118
1-(2-chloro-4,6-difluorophenyl)-7-(4-hydroxy-2-methylpyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluoropropan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 145203101
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-1-(4-fluoro-2,6-dimethylphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139431736
N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-1-(4-fluoro-2,6-dimethylphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 134360113
N-(1,1-difluoro-2-methylpropan-2-yl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134346770
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-N-(2,3,3-trimethylbutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 134360176
7-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[1-(trifluoromethoxy)butan-2-yl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134346783
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 139431801
1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 134360106

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide (CID 134360192) is 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide is C[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2Cl)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is OJRKYMKLSGHEHI-OCJYXSBASA-N. The full InChI is InChI=1S/C22H17ClF6N4O4/c1-8(22(27,28)29)30-21(37)11-5-33(17-12(23)2-9(24)3-13(17)25)19-10(18(11)36)4-14(26)20(31-19)32-6-15(34)16(35)7-32/h2-5,8,15-16,34-35H,6-7H2,1H3,(H,30,37)/t8-,15+,16+/m0/s1.
What are the key properties of 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide?
1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 550.84 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-difluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134360192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).