7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid

C25H26F5N3O5 — CID 69224492

IUPAC7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCc2cc(C(=O)O)c(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C25H26F5N3O5/c1-24(2,3)38-23(37)31-16(9-14-8-15(26)4-5-18(14)27)11-20(34)33-7-6-13-10-17(22(35)36)21(25(28,29)30)32-19(13)12-33/h4-5,8,10,16H,6-7,9,11-12H2,1-3H3,(H,31,37)(H,35,36)/t16-/m1/s1
InChIKeyLMFQEYSPLAKALU-MRXNPFEDSA-N
MW543.49 g/mol
LogP4.49
Rot. Bonds6

About 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid

7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid (PubChem CID 69224492) has the molecular formula C25H26F5N3O5 and a molecular weight of 543.49 g/mol. Its IUPAC name is 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid
PubChem CID69224492
Molecular FormulaC25H26F5N3O5
Molecular Weight543.49 g/mol
Exact Mass543.18
IUPAC Name7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCc2cc(C(=O)O)c(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C25H26F5N3O5/c1-24(2,3)38-23(37)31-16(9-14-8-15(26)4-5-18(14)27)11-20(34)33-7-6-13-10-17(22(35)36)21(25(28,29)30)32-19(13)12-33/h4-5,8,10,16H,6-7,9,11-12H2,1-3H3,(H,31,37)(H,35,36)/t16-/m1/s1
InChIKeyLMFQEYSPLAKALU-MRXNPFEDSA-N
XLogP4.49
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
CID 141238299
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutan-2-yl]carbamate
CID 69222742
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 56962685
tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028191
tert-butyl N-[4-oxo-4-[1-(oxocarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028106
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 143807669
tert-butyl N-[(2R)-4-[1-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 152656020
tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 87798300
tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 174593527
tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 174593678
tert-butyl N-[(2R)-4-[1-(furan-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143807569

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid (CID 69224492) is 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCc2cc(C(=O)O)c(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F.
What is the InChIKey of 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is LMFQEYSPLAKALU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F5N3O5/c1-24(2,3)38-23(37)31-16(9-14-8-15(26)4-5-18(14)27)11-20(34)33-7-6-13-10-17(22(35)36)21(25(28,29)30)32-19(13)12-33/h4-5,8,10,16H,6-7,9,11-12H2,1-3H3,(H,31,37)(H,35,36)/t16-/m1/s1.
What are the key properties of 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid?
7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 543.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 69224492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).