ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride

C168H175ClF6N24O25 — CID 159164369

IUPACethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(/C=C/c3ccc4cccnc4n3)cc2C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(CCC3CCc4cccnc4N3)cc2C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(CCc3ccc4c(n3)NCCC4)cc2C1=O.CCOC(=O)C[C@H](N)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](NC(=O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1)c1ccc(OC)c(F)c1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cc1F.Cl.O=C(O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1
InChIInChI=1S/2C29H33FN4O4.C29H27FN4O4.C27H29FN4O4.C27H25FN4O4.C15H11N3O2.C12H16FNO3.ClH/c3*1-3-38-27(35)17-24(21-8-11-26(37-2)23(30)16-21)34-14-13-33-18-19(15-25(33)29(34)36)6-9-22-10-7-20-5-4-12-31-28(20)32-22;1-36-24-9-6-19(14-21(24)28)22(15-25(33)34)32-12-11-31-16-17(13-23(31)27(32)35)4-7-20-8-5-18-3-2-10-29-26(18)30-20;1-3-36-25(33)15-22(19-8-11-24(35-2)21(28)14-19)32-27(34)23-13-17(16-30-23)6-9-20-10-7-18-5-4-12-29-26(18)31-20;19-15(20)13-8-10(9-17-13)3-5-12-6-4-11-2-1-7-16-14(11)18-12;1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8;/h7-8,10-11,15-16,18,24H,3-6,9,12-14,17H2,1-2H3,(H,31,32);4-5,8,11-12,15-16,18,22,24H,3,6-7,9-10,13-14,17H2,1-2H3,(H,31,32);4-12,15-16,18,24H,3,13-14,17H2,1-2H3;2-3,6,9-10,13-14,16,20,22H,4-5,7-8,11-12,15H2,1H3,(H,29,30)(H,33,34);4-14,16,22,30H,3,15H2,1-2H3,(H,32,34);1-9,17H,(H,19,20);4-6,10H,3,7,14H2,1-2H3;1H/b;;9-6+;;9-6+;5-3+;;/t24-;22?,24-;24-;20?,22-;22-;;10-;/m00000.0./s1
InChIKeySWHNTIJKIKNVGC-UREKNNIHSA-N
MW3079.83 g/mol
LogP27.56
Rot. Bonds51

About ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride

ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride (PubChem CID 159164369) has the molecular formula C168H175ClF6N24O25 and a molecular weight of 3079.83 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride
PubChem CID159164369
Molecular FormulaC168H175ClF6N24O25
Molecular Weight3079.83 g/mol
Exact Mass3077.28
IUPAC Nameethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(/C=C/c3ccc4cccnc4n3)cc2C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(CCC3CCc4cccnc4N3)cc2C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(CCc3ccc4c(n3)NCCC4)cc2C1=O.CCOC(=O)C[C@H](N)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](NC(=O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1)c1ccc(OC)c(F)c1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cc1F.Cl.O=C(O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1
InChIInChI=1S/2C29H33FN4O4.C29H27FN4O4.C27H29FN4O4.C27H25FN4O4.C15H11N3O2.C12H16FNO3.ClH/c3*1-3-38-27(35)17-24(21-8-11-26(37-2)23(30)16-21)34-14-13-33-18-19(15-25(33)29(34)36)6-9-22-10-7-20-5-4-12-31-28(20)32-22;1-36-24-9-6-19(14-21(24)28)22(15-25(33)34)32-12-11-31-16-17(13-23(31)27(32)35)4-7-20-8-5-18-3-2-10-29-26(18)30-20;1-3-36-25(33)15-22(19-8-11-24(35-2)21(28)14-19)32-27(34)23-13-17(16-30-23)6-9-20-10-7-18-5-4-12-29-26(18)31-20;19-15(20)13-8-10(9-17-13)3-5-12-6-4-11-2-1-7-16-14(11)18-12;1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8;/h7-8,10-11,15-16,18,24H,3-6,9,12-14,17H2,1-2H3,(H,31,32);4-5,8,11-12,15-16,18,22,24H,3,6-7,9-10,13-14,17H2,1-2H3,(H,31,32);4-12,15-16,18,24H,3,13-14,17H2,1-2H3;2-3,6,9-10,13-14,16,20,22H,4-5,7-8,11-12,15H2,1H3,(H,29,30)(H,33,34);4-14,16,22,30H,3,15H2,1-2H3,(H,32,34);1-9,17H,(H,19,20);4-6,10H,3,7,14H2,1-2H3;1H/b;;9-6+;;9-6+;5-3+;;/t24-;22?,24-;24-;20?,22-;22-;;10-;/m00000.0./s1
InChIKeySWHNTIJKIKNVGC-UREKNNIHSA-N
XLogP27.56
TPSA601.24 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds51
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003079.83
LogP ≤ 527.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 142589745
(3S)-3-[7-[1,3-bis(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 156401613
3-[7-[1,3-Bis(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 156401614
(3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 156401626
3-[7-[1,3-Bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 156401627
(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 156666096
(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 157428942
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indole-5-carboxamide;3-[6-[5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpropanamide;2-[5-methoxy-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indol-1-yl]-1-morpholin-4-ylethanone;2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone
CID 157855391
tert-butyl (2S)-4-methoxy-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] (2S)-4-methoxypiperidine-1,2-dicarboxylate;2-hydroxy-1-(2-methoxyquinolin-3-yl)ethanone;2-methoxy-3-[2-[(2S)-4-methoxypiperidin-2-yl]-1H-imidazol-5-yl]quinoline;1-[(2S,4R)-4-methoxy-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;1-[(2S,4S)-4-methoxy-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;(2S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
CID 158176642
ethyl 4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-fluorophenyl)-3-(furan-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[5-(4-fluorophenyl)-3-(furan-3-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(4-fluorophenyl)-3-[3-(trifluoromethoxy)propyl]imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 158403835
5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158602163
4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 159162260

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride (CID 159164369) is ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(/C=C/c3ccc4cccnc4n3)cc2C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(CCC3CCc4cccnc4N3)cc2C1=O.CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(CCc3ccc4c(n3)NCCC4)cc2C1=O.CCOC(=O)C[C@H](N)c1ccc(OC)c(F)c1.CCOC(=O)C[C@H](NC(=O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1)c1ccc(OC)c(F)c1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cc1F.Cl.O=C(O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride?
The InChIKey is SWHNTIJKIKNVGC-UREKNNIHSA-N. The full InChI is InChI=1S/2C29H33FN4O4.C29H27FN4O4.C27H29FN4O4.C27H25FN4O4.C15H11N3O2.C12H16FNO3.ClH/c3*1-3-38-27(35)17-24(21-8-11-26(37-2)23(30)16-21)34-14-13-33-18-19(15-25(33)29(34)36)6-9-22-10-7-20-5-4-12-31-28(20)32-22;1-36-24-9-6-19(14-21(24)28)22(15-25(33)34)32-12-11-31-16-17(13-23(31)27(32)35)4-7-20-8-5-18-3-2-10-29-26(18)30-20;1-3-36-25(33)15-22(19-8-11-24(35-2)21(28)14-19)32-27(34)23-13-17(16-30-23)6-9-20-10-7-18-5-4-12-29-26(18)31-20;19-15(20)13-8-10(9-17-13)3-5-12-6-4-11-2-1-7-16-14(11)18-12;1-3-17-12(15)7-10(14)8-4-5-11(16-2)9(13)6-8;/h7-8,10-11,15-16,18,24H,3-6,9,12-14,17H2,1-2H3,(H,31,32);4-5,8,11-12,15-16,18,22,24H,3,6-7,9-10,13-14,17H2,1-2H3,(H,31,32);4-12,15-16,18,24H,3,13-14,17H2,1-2H3;2-3,6,9-10,13-14,16,20,22H,4-5,7-8,11-12,15H2,1H3,(H,29,30)(H,33,34);4-14,16,22,30H,3,15H2,1-2H3,(H,32,34);1-9,17H,(H,19,20);4-6,10H,3,7,14H2,1-2H3;1H/b;;9-6+;;9-6+;5-3+;;/t24-;22?,24-;24-;20?,22-;22-;;10-;/m00000.0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride?
ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride has a molecular weight of 3079.83 g/mol, XLogP of 27.56, 51 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-fluoro-4-methoxyphenyl)propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[7-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carbonyl]amino]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate;(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159164369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).