3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C118H120ClF8N23O12S — CID 158008332

IUPAC3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1ccc[nH]1.Cc1nn(-c2ncc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]2)c(C)c1Cl.NC(=O)CCCc1cn(Cc2ccc(F)cc2)c2ccccc12.NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(N)cc1.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cc3ncccn3n2)C1
InChIInChI=1S/C24H27N5O2S.C21H19F3N2O3.C20H22ClFN6O.C20H17F3N4O2.C19H19FN2O.C14H16N4O3/c1-18(2)23(21-11-8-12-25-21)27-22(30)17-32(31)16-19-15-26-29(20-9-4-3-5-10-20)24(19)28-13-6-7-14-28;22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-13-19(21)14(2)28(25-13)20-23-12-16(24-20)11-18(29)27-9-7-26(8-10-27)17-5-3-15(22)4-6-17;21-20(22,23)15-6-1-4-13(10-15)18(28)14-5-2-8-26(12-14)19(29)16-11-17-24-7-3-9-27(17)25-16;20-16-10-8-14(9-11-16)12-22-13-15(4-3-7-19(21)23)17-5-1-2-6-18(17)22;15-10-3-1-9(2-4-10)12-7-5-11(6-8-13(19)20)18(12)17-14(16)21/h3-15,18,23,25H,16-17H2,1-2H3,(H,27,30);1-7,12-13H,8-11,14H2;3-6,12H,7-11H2,1-2H3,(H,23,24);1,3-4,6-7,9-11,14H,2,5,8,12H2;1-2,5-6,8-11,13H,3-4,7,12H2,(H2,21,23);1-5,7H,6,8,15H2,(H,19,20)(H3,16,17,21)/b;7-5+;;;;/t23-,32+;;;14-;;/m1..0../s1
InChIKeyFEOPPUZZIHHWTG-PTJQVTABSA-N
MW2271.91 g/mol
LogP18.94
Rot. Bonds30

About 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone

3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 158008332) has the molecular formula C118H120ClF8N23O12S and a molecular weight of 2271.91 g/mol. Its IUPAC name is 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID158008332
Molecular FormulaC118H120ClF8N23O12S
Molecular Weight2271.91 g/mol
Exact Mass2269.88
IUPAC Name3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1ccc[nH]1.Cc1nn(-c2ncc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]2)c(C)c1Cl.NC(=O)CCCc1cn(Cc2ccc(F)cc2)c2ccccc12.NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(N)cc1.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cc3ncccn3n2)C1
InChIInChI=1S/C24H27N5O2S.C21H19F3N2O3.C20H22ClFN6O.C20H17F3N4O2.C19H19FN2O.C14H16N4O3/c1-18(2)23(21-11-8-12-25-21)27-22(30)17-32(31)16-19-15-26-29(20-9-4-3-5-10-20)24(19)28-13-6-7-14-28;22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-13-19(21)14(2)28(25-13)20-23-12-16(24-20)11-18(29)27-9-7-26(8-10-27)17-5-3-15(22)4-6-17;21-20(22,23)15-6-1-4-13(10-15)18(28)14-5-2-8-26(12-14)19(29)16-11-17-24-7-3-9-27(17)25-16;20-16-10-8-14(9-11-16)12-22-13-15(4-3-7-19(21)23)17-5-1-2-6-18(17)22;15-10-3-1-9(2-4-10)12-7-5-11(6-8-13(19)20)18(12)17-14(16)21/h3-15,18,23,25H,16-17H2,1-2H3,(H,27,30);1-7,12-13H,8-11,14H2;3-6,12H,7-11H2,1-2H3,(H,23,24);1,3-4,6-7,9-11,14H,2,5,8,12H2;1-2,5-6,8-11,13H,3-4,7,12H2,(H2,21,23);1-5,7H,6,8,15H2,(H,19,20)(H3,16,17,21)/b;7-5+;;;;/t23-,32+;;;14-;;/m1..0../s1
InChIKeyFEOPPUZZIHHWTG-PTJQVTABSA-N
XLogP18.94
TPSA435.73 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002271.91
LogP ≤ 518.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 158356099
(3R)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;3-[1-(carbamoylamino)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid;1-[3-(4-fluorophenyl)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine;1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(sulfamoylamino)phenyl]methyl]propanamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 159128693
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one;(3S)-1-(4-butylphenyl)-N-[4-fluoro-3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-imidazol-3-ium-3-yl)ethyl]-N-methylpyridin-2-amine;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone;[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azanium;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 159346856
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pent-1-en-2-ol;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 161372843
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 162082225
tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;2-chloro-4-methylpyridine;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;6-methyl-1H-indene;5-methyl-1H-indole;5-methyl-2-piperidin-1-ylpyridine;5-methylpyridin-2-amine;3-methylpyridine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole
CID 159730979
(2R)-2-acetamido-3-sulfanylpropanoic acid;2-aminoethanesulfonic acid;4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol;14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 161808652

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 158008332) is 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1ccc[nH]1.Cc1nn(-c2ncc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]2)c(C)c1Cl.NC(=O)CCCc1cn(Cc2ccc(F)cc2)c2ccccc12.NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(N)cc1.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cc3ncccn3n2)C1.
What is the InChIKey of 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is FEOPPUZZIHHWTG-PTJQVTABSA-N. The full InChI is InChI=1S/C24H27N5O2S.C21H19F3N2O3.C20H22ClFN6O.C20H17F3N4O2.C19H19FN2O.C14H16N4O3/c1-18(2)23(21-11-8-12-25-21)27-22(30)17-32(31)16-19-15-26-29(20-9-4-3-5-10-20)24(19)28-13-6-7-14-28;22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-13-19(21)14(2)28(25-13)20-23-12-16(24-20)11-18(29)27-9-7-26(8-10-27)17-5-3-15(22)4-6-17;21-20(22,23)15-6-1-4-13(10-15)18(28)14-5-2-8-26(12-14)19(29)16-11-17-24-7-3-9-27(17)25-16;20-16-10-8-14(9-11-16)12-22-13-15(4-3-7-19(21)23)17-5-1-2-6-18(17)22;15-10-3-1-9(2-4-10)12-7-5-11(6-8-13(19)20)18(12)17-14(16)21/h3-15,18,23,25H,16-17H2,1-2H3,(H,27,30);1-7,12-13H,8-11,14H2;3-6,12H,7-11H2,1-2H3,(H,23,24);1,3-4,6-7,9-11,14H,2,5,8,12H2;1-2,5-6,8-11,13H,3-4,7,12H2,(H2,21,23);1-5,7H,6,8,15H2,(H,19,20)(H3,16,17,21)/b;7-5+;;;;/t23-,32+;;;14-;;/m1..0../s1.
What are the key properties of 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone?
3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 2271.91 g/mol, XLogP of 18.94, 30 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-aminophenyl)-1-(carbamoylamino)pyrrol-2-yl]propanoic acid;(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1H-imidazol-5-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanamide;N-[(1R)-2-methyl-1-(1H-pyrrol-2-yl)propyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide;[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 158008332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).