[(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane

C128H104F4N18O4S — CID 158551869

IUPAC[(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane
SMILESCC/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)ccc1N.Cc1cc(-c2ncccc2-c2ccc3c(cnn3C(=O)OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3nc[nH]c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncoc3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3nc[nH]c3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncoc3c2)c1.S
InChIInChI=1S/C31H26FN5O2.C21H20FN3.C19H14FN3.C19H13FN2O.C19H15N3.C19H14N2O.H2S/c1-19-13-21(8-10-27(19)32)30-26(6-4-12-34-30)20-9-11-29-23(14-20)17-36-37(29)31(38)39-18-24(33)15-22-16-35-28-7-3-2-5-25(22)28;1-3-24-13-17-12-15(7-9-20(17)23)18-5-4-10-25-21(18)16-6-8-19(22)14(2)11-16;2*1-12-9-14(4-6-16(12)20)19-15(3-2-8-21-19)13-5-7-17-18(10-13)23-11-22-17;2*1-13-4-2-5-15(10-13)19-16(6-3-9-20-19)14-7-8-17-18(11-14)22-12-21-17;/h2-14,16-17,24,35H,15,18,33H2,1H3;4-13H,3,23H2,1-2H3;2-11H,1H3,(H,22,23);2-11H,1H3;2-12H,1H3,(H,21,22);2-12H,1H3;1H2/b;24-13+;;;;;/t24-;;;;;;/m0....../s1
InChIKeyHVUUCNLLFVXOTC-GCRCSQDKSA-N
MW2066.42 g/mol
LogP30.46
Rot. Bonds18

About [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane

[(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane (PubChem CID 158551869) has the molecular formula C128H104F4N18O4S and a molecular weight of 2066.42 g/mol. Its IUPAC name is [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane.

Molecular Properties

Compound Name[(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane
PubChem CID158551869
Molecular FormulaC128H104F4N18O4S
Molecular Weight2066.42 g/mol
Exact Mass2064.81
IUPAC Name[(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane
SMILESCC/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)ccc1N.Cc1cc(-c2ncccc2-c2ccc3c(cnn3C(=O)OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3nc[nH]c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncoc3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3nc[nH]c3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncoc3c2)c1.S
InChIInChI=1S/C31H26FN5O2.C21H20FN3.C19H14FN3.C19H13FN2O.C19H15N3.C19H14N2O.H2S/c1-19-13-21(8-10-27(19)32)30-26(6-4-12-34-30)20-9-11-29-23(14-20)17-36-37(29)31(38)39-18-24(33)15-22-16-35-28-7-3-2-5-25(22)28;1-3-24-13-17-12-15(7-9-20(17)23)18-5-4-10-25-21(18)16-6-8-19(22)14(2)11-16;2*1-12-9-14(4-6-16(12)20)19-15(3-2-8-21-19)13-5-7-17-18(10-13)23-11-22-17;2*1-13-4-2-5-15(10-13)19-16(6-3-9-20-19)14-7-8-17-18(11-14)22-12-21-17;/h2-14,16-17,24,35H,15,18,33H2,1H3;4-13H,3,23H2,1-2H3;2-11H,1H3,(H,22,23);2-11H,1H3;2-12H,1H3,(H,21,22);2-12H,1H3;1H2/b;24-13+;;;;;/t24-;;;;;;/m0....../s1
InChIKeyHVUUCNLLFVXOTC-GCRCSQDKSA-N
XLogP30.46
TPSA311.07 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.42
LogP ≤ 530.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane with MolForge

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Related Compounds

6-[7-(difluoromethyl)-1-[6-(methylcarbamoylamino)-2-pyridinyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]-2-[6-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)quinolin-5-yl]-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-1,3-benzoxazole-4-carboxamide
CID 132181505
N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145032836
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate
CID 157229831
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate
CID 157235678
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(3-methoxyazetidine-1-carbonyl)-3-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)indol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157400906
3-methoxy-N-methyl-4-[[4-propan-2-yloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethyl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-(trifluoromethyl)benzamide
CID 157850428
1-cyclopentyl-N-[[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 157942100
4-tert-butyl-2H-benzotriazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-2H-indazole;3-tert-butyl-5-fluoro-2H-indazole;3-tert-butyl-6-fluoro-2H-indazole;4-tert-butyl-5-fluoro-1-methylpyrrolo[2,3-b]pyridine;4-tert-butyl-3-fluoro-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-2H-indazole;4-tert-butyl-1-methylbenzimidazole;3-tert-butyl-2-methylindazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;5-tert-butyl-1H-pyrrolo[2,3-b]pyridine;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;2-methyl-6-propan-2-yl-1,3-benzoxazole
CID 158251202
1,5-di(propan-2-yl)benzotriazole;2-fluoro-4-propan-2-ylpyridine;3-fluoro-4-propan-2-ylpyridine;2-methoxy-3-propan-2-ylpyridine;2-methoxy-4-propan-2-ylpyridine;3-methoxy-4-propan-2-ylpyridine;3-methoxy-5-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-ylpyrimidine;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-2H-triazole;1-propan-2-yl-2-(trifluoromethyl)benzene
CID 158433120
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(3-methoxyazetidine-1-carbonyl)-3-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)indol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 158659207
7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
CID 158781212
N-[3-[2-[5-(5-amino-3-pyridinyl)-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(furan-3-yl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide;methane
CID 158970582

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane?
The IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane (CID 158551869) is [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane.
What is the SMILES notation for [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane?
The canonical SMILES for [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane is CC/N=C/c1cc(-c2cccnc2-c2ccc(F)c(C)c2)ccc1N.Cc1cc(-c2ncccc2-c2ccc3c(cnn3C(=O)OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3nc[nH]c3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncoc3c2)ccc1F.Cc1cccc(-c2ncccc2-c2ccc3nc[nH]c3c2)c1.Cc1cccc(-c2ncccc2-c2ccc3ncoc3c2)c1.S.
What is the InChIKey of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane?
The InChIKey is HVUUCNLLFVXOTC-GCRCSQDKSA-N. The full InChI is InChI=1S/C31H26FN5O2.C21H20FN3.C19H14FN3.C19H13FN2O.C19H15N3.C19H14N2O.H2S/c1-19-13-21(8-10-27(19)32)30-26(6-4-12-34-30)20-9-11-29-23(14-20)17-36-37(29)31(38)39-18-24(33)15-22-16-35-28-7-3-2-5-25(22)28;1-3-24-13-17-12-15(7-9-20(17)23)18-5-4-10-25-21(18)16-6-8-19(22)14(2)11-16;2*1-12-9-14(4-6-16(12)20)19-15(3-2-8-21-19)13-5-7-17-18(10-13)23-11-22-17;2*1-13-4-2-5-15(10-13)19-16(6-3-9-20-19)14-7-8-17-18(11-14)22-12-21-17;/h2-14,16-17,24,35H,15,18,33H2,1H3;4-13H,3,23H2,1-2H3;2-11H,1H3,(H,22,23);2-11H,1H3;2-12H,1H3,(H,21,22);2-12H,1H3;1H2/b;24-13+;;;;;/t24-;;;;;;/m0....../s1.
What are the key properties of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane?
[(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane has a molecular weight of 2066.42 g/mol, XLogP of 30.46, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(1H-indol-3-yl)propyl] 5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazole-1-carboxylate;2-(ethyliminomethyl)-4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]aniline;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1H-benzimidazole;6-[2-(3-methylphenyl)-3-pyridinyl]-1,3-benzoxazole;sulfane is sourced from PubChem (CID 158551869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).