1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide

C21H18F6N4O2 — CID 139544003

IUPAC1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
SMILESCC[C@@H](NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(NCCF)ccc2c1=O)C(F)(F)F
InChIInChI=1S/C21H18F6N4O2/c1-2-16(21(25,26)27)29-20(33)13-10-31(15-5-3-11(23)9-14(15)24)19-12(18(13)32)4-6-17(30-19)28-8-7-22/h3-6,9-10,16H,2,7-8H2,1H3,(H,28,30)(H,29,33)/t16-/m1/s1
InChIKeyJRSAQPAOAQGJKN-MRXNPFEDSA-N
MW472.39 g/mol
LogP4.12
Rot. Bonds7

About 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide

1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide (PubChem CID 139544003) has the molecular formula C21H18F6N4O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
PubChem CID139544003
Molecular FormulaC21H18F6N4O2
Molecular Weight472.39 g/mol
Exact Mass472.13
IUPAC Name1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
SMILESCC[C@@H](NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(NCCF)ccc2c1=O)C(F)(F)F
InChIInChI=1S/C21H18F6N4O2/c1-2-16(21(25,26)27)29-20(33)13-10-31(15-5-3-11(23)9-14(15)24)19-12(18(13)32)4-6-17(30-19)28-8-7-22/h3-6,9-10,16H,2,7-8H2,1H3,(H,28,30)(H,29,33)/t16-/m1/s1
InChIKeyJRSAQPAOAQGJKN-MRXNPFEDSA-N
XLogP4.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 155051387
1-(2,4-difluorophenyl)-7-(2,4-dihydroxy-3,3,5-trimethylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 155051365
1-(2,4-difluorophenyl)-7-(4-fluoro-2-methylpyrrolidin-1-yl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 155051253
1-(2,4-difluorophenyl)-7-(1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354882
1-(2,4-difluorophenyl)-7-(dimethylamino)-4-oxo-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 135354804
7-chloro-1-(2-chloro-6-fluorophenyl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354802
1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134181772
1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide
CID 155051232
7-(3,3-difluoropiperidin-1-yl)-1-(3,5-difluoro-2-pyridinyl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 134181892
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
1-(2,6-difluorophenyl)-6-fluoro-7-[2-hydroxyethyl(methyl)amino]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 134360166
1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354921

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide (CID 139544003) is 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide is CC[C@@H](NC(=O)c1cn(-c2ccc(F)cc2F)c2nc(NCCF)ccc2c1=O)C(F)(F)F.
What is the InChIKey of 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is JRSAQPAOAQGJKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F6N4O2/c1-2-16(21(25,26)27)29-20(33)13-10-31(15-5-3-11(23)9-14(15)24)19-12(18(13)32)4-6-17(30-19)28-8-7-22/h3-6,9-10,16H,2,7-8H2,1H3,(H,28,30)(H,29,33)/t16-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?
1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 472.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-7-(2-fluoroethylamino)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 139544003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).