3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate

C86H90F4N12O14 — CID 159440232

IUPAC3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2c1.CC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)O)c2c1.COC(=O)Cc1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.NC(=O)c1cccc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)c1.O
InChIInChI=1S/C35H33F2N5O4.C20H17F2N3O.C16H20N2O4.C15H18N2O4.H2O/c1-35(2,3)46-34(45)41-26-9-10-29-28(18-26)23(19-40-29)16-31(43)42-30(14-20-12-24(36)17-25(37)13-20)32-27(8-5-11-39-32)21-6-4-7-22(15-21)33(38)44;21-15-7-12(8-16(22)11-15)9-18(23)19-17(5-2-6-25-19)13-3-1-4-14(10-13)20(24)26;1-16(2,3)22-15(20)18-11-5-6-13-12(8-11)10(9-17-13)7-14(19)21-4;1-15(2,3)21-14(20)17-10-4-5-12-11(7-10)9(8-16-12)6-13(18)19;/h4-13,15,17-19,30,40H,14,16H2,1-3H3,(H2,38,44)(H,41,45)(H,42,43);1-8,10-11,18H,9,23H2,(H2,24,26);5-6,8-9,17H,7H2,1-4H3,(H,18,20);4-5,7-8,16H,6H2,1-3H3,(H,17,20)(H,18,19);1H2/t30-;18-;;;/m00.../s1
InChIKeyBLQYNVSPZNGLPV-SNJCGRBHSA-N
MW1591.73 g/mol
LogP15.51
Rot. Bonds20

About 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate

3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate (PubChem CID 159440232) has the molecular formula C86H90F4N12O14 and a molecular weight of 1591.73 g/mol. Its IUPAC name is 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate.

Molecular Properties

Compound Name3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate
PubChem CID159440232
Molecular FormulaC86H90F4N12O14
Molecular Weight1591.73 g/mol
Exact Mass1590.66
IUPAC Name3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate
SMILESCC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2c1.CC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)O)c2c1.COC(=O)Cc1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.NC(=O)c1cccc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)c1.O
InChIInChI=1S/C35H33F2N5O4.C20H17F2N3O.C16H20N2O4.C15H18N2O4.H2O/c1-35(2,3)46-34(45)41-26-9-10-29-28(18-26)23(19-40-29)16-31(43)42-30(14-20-12-24(36)17-25(37)13-20)32-27(8-5-11-39-32)21-6-4-7-22(15-21)33(38)44;21-15-7-12(8-16(22)11-15)9-18(23)19-17(5-2-6-25-19)13-3-1-4-14(10-13)20(24)26;1-16(2,3)22-15(20)18-11-5-6-13-12(8-11)10(9-17-13)7-14(19)21-4;1-15(2,3)21-14(20)17-10-4-5-12-11(7-10)9(8-16-12)6-13(18)19;/h4-13,15,17-19,30,40H,14,16H2,1-3H3,(H2,38,44)(H,41,45)(H,42,43);1-8,10-11,18H,9,23H2,(H2,24,26);5-6,8-9,17H,7H2,1-4H3,(H,18,20);4-5,7-8,16H,6H2,1-3H3,(H,17,20)(H,18,19);1H2/t30-;18-;;;/m00.../s1
InChIKeyBLQYNVSPZNGLPV-SNJCGRBHSA-N
XLogP15.51
TPSA424.54 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.73
LogP ≤ 515.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate with MolForge

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Related Compounds

(S)-tert-butyl 3-(2-(1-(3-(3-carbamoylphenyl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethylamino)-2-oxoethyl)-1H-indol-5-ylcarbamate
CID 71204586
tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate
CID 78035829
ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 87577579
2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 88438978
tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate
CID 90162570
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 159064491
tert-butyl 3-[2-[2-[4-(1H-indol-4-yl)-4-oxobutoxy]ethoxy]ethoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
CID 159540648
ethane;ethyl 2-(1H-indol-3-yl)-2-oxoacetate;4-(5-fluoro-2-methylphenyl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-[5-fluoro-2-(trifluoromethyl)phenyl]acetamide;2-[5-fluoro-2-(trifluoromethyl)phenyl]acetic acid;1H-indole
CID 160432445
3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid
CID 160544167
tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
CID 160904222
methyl (2S)-6-[[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[2-[[(5S)-5-[2-(1H-indol-3-yl)ethoxycarbonylamino]-6-methoxy-6-oxohexyl]amino]-2-oxoethyl]carbamoyl]benzoyl]amino]acetyl]amino]-2-[2-(1H-indol-3-yl)ethoxycarbonylamino]hexanoate
CID 16146769

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate?
The IUPAC name of 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate (CID 159440232) is 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate.
What is the SMILES notation for 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate?
The canonical SMILES for 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate is CC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2c1.CC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)O)c2c1.COC(=O)Cc1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.NC(=O)c1cccc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)c1.O.
What is the InChIKey of 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate?
The InChIKey is BLQYNVSPZNGLPV-SNJCGRBHSA-N. The full InChI is InChI=1S/C35H33F2N5O4.C20H17F2N3O.C16H20N2O4.C15H18N2O4.H2O/c1-35(2,3)46-34(45)41-26-9-10-29-28(18-26)23(19-40-29)16-31(43)42-30(14-20-12-24(36)17-25(37)13-20)32-27(8-5-11-39-32)21-6-4-7-22(15-21)33(38)44;21-15-7-12(8-16(22)11-15)9-18(23)19-17(5-2-6-25-19)13-3-1-4-14(10-13)20(24)26;1-16(2,3)22-15(20)18-11-5-6-13-12(8-11)10(9-17-13)7-14(19)21-4;1-15(2,3)21-14(20)17-10-4-5-12-11(7-10)9(8-16-12)6-13(18)19;/h4-13,15,17-19,30,40H,14,16H2,1-3H3,(H2,38,44)(H,41,45)(H,42,43);1-8,10-11,18H,9,23H2,(H2,24,26);5-6,8-9,17H,7H2,1-4H3,(H,18,20);4-5,7-8,16H,6H2,1-3H3,(H,17,20)(H,18,19);1H2/t30-;18-;;;/m00.../s1.
What are the key properties of 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate?
3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate has a molecular weight of 1591.73 g/mol, XLogP of 15.51, 20 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide;tert-butyl N-[3-[2-[[(1S)-1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetic acid;hydrate is sourced from PubChem (CID 159440232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).