tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid

C88H107F3N14O17 — CID 162154169

IUPACtert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCn3cc(C(=O)O)cn3)nc21.CCOC(=O)C[C@H](CC(=O)c1cnn(CCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)c1)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](N)c1ccc(OC)c(F)c1.COc1ccc([C@H](CC(=O)O)N(C)C(=O)c2cnn(CCc3ccc4c(n3)NCCC4)c2)cc1F
InChIInChI=1S/C32H39FN4O6.C25H28FN5O4.C19H24N4O4.C12H16FNO3/c1-6-42-29(39)18-23(22-10-12-28(41-5)26(33)16-22)17-27(38)24-19-34-36(20-24)15-13-25-11-9-21-8-7-14-37(30(21)35-25)31(40)43-32(2,3)4;1-30(21(13-23(32)33)17-6-8-22(35-2)20(26)12-17)25(34)18-14-28-31(15-18)11-9-19-7-5-16-4-3-10-27-24(16)29-19;1-19(2,3)27-18(26)23-9-4-5-13-6-7-15(21-16(13)23)8-10-22-12-14(11-20-22)17(24)25;1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8/h9-12,16,19-20,23H,6-8,13-15,17-18H2,1-5H3;5-8,12,14-15,21H,3-4,9-11,13H2,1-2H3,(H,27,29)(H,32,33);6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,25);4-6,10H,3,7,14H2,1-2H3/t23-;21-;;10-/m00.0/s1
InChIKeyZLPIGPFZMOHXDT-RTPMJBBZSA-N
MW1689.90 g/mol
LogP13.67
Rot. Bonds29

About tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid

tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid (PubChem CID 162154169) has the molecular formula C88H107F3N14O17 and a molecular weight of 1689.90 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid
PubChem CID162154169
Molecular FormulaC88H107F3N14O17
Molecular Weight1689.90 g/mol
Exact Mass1688.79
IUPAC Nametert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCn3cc(C(=O)O)cn3)nc21.CCOC(=O)C[C@H](CC(=O)c1cnn(CCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)c1)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](N)c1ccc(OC)c(F)c1.COc1ccc([C@H](CC(=O)O)N(C)C(=O)c2cnn(CCc3ccc4c(n3)NCCC4)c2)cc1F
InChIInChI=1S/C32H39FN4O6.C25H28FN5O4.C19H24N4O4.C12H16FNO3/c1-6-42-29(39)18-23(22-10-12-28(41-5)26(33)16-22)17-27(38)24-19-34-36(20-24)15-13-25-11-9-21-8-7-14-37(30(21)35-25)31(40)43-32(2,3)4;1-30(21(13-23(32)33)17-6-8-22(35-2)20(26)12-17)25(34)18-14-28-31(15-18)11-9-19-7-5-16-4-3-10-27-24(16)29-19;1-19(2,3)27-18(26)23-9-4-5-13-6-7-15(21-16(13)23)8-10-22-12-14(11-20-22)17(24)25;1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8/h9-12,16,19-20,23H,6-8,13-15,17-18H2,1-5H3;5-8,12,14-15,21H,3-4,9-11,13H2,1-2H3,(H,27,29)(H,32,33);6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,25);4-6,10H,3,7,14H2,1-2H3/t23-;21-;;10-/m00.0/s1
InChIKeyZLPIGPFZMOHXDT-RTPMJBBZSA-N
XLogP13.67
TPSA381.53 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.90
LogP ≤ 513.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid (CID 162154169) is tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCCc2ccc(CCn3cc(C(=O)O)cn3)nc21.CCOC(=O)C[C@H](CC(=O)c1cnn(CCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)c1)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](N)c1ccc(OC)c(F)c1.COc1ccc([C@H](CC(=O)O)N(C)C(=O)c2cnn(CCc3ccc4c(n3)NCCC4)c2)cc1F.
What is the InChIKey of tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is ZLPIGPFZMOHXDT-RTPMJBBZSA-N. The full InChI is InChI=1S/C32H39FN4O6.C25H28FN5O4.C19H24N4O4.C12H16FNO3/c1-6-42-29(39)18-23(22-10-12-28(41-5)26(33)16-22)17-27(38)24-19-34-36(20-24)15-13-25-11-9-21-8-7-14-37(30(21)35-25)31(40)43-32(2,3)4;1-30(21(13-23(32)33)17-6-8-22(35-2)20(26)12-17)25(34)18-14-28-31(15-18)11-9-19-7-5-16-4-3-10-27-24(16)29-19;1-19(2,3)27-18(26)23-9-4-5-13-6-7-15(21-16(13)23)8-10-22-12-14(11-20-22)17(24)25;1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8/h9-12,16,19-20,23H,6-8,13-15,17-18H2,1-5H3;5-8,12,14-15,21H,3-4,9-11,13H2,1-2H3,(H,27,29)(H,32,33);6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,25);4-6,10H,3,7,14H2,1-2H3/t23-;21-;;10-/m00.0/s1.
What are the key properties of tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid?
tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 1689.90 g/mol, XLogP of 13.67, 29 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[4-[(3S)-5-ethoxy-3-(3-fluoro-4-methoxyphenyl)-5-oxopentanoyl]pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[methyl-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid;1-[2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 162154169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).