1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide

C119H125Cl2F4N23S+6 — CID 158626648

IUPAC1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide
SMILESC[n+]1cccc2c1ccn2Cc1ccc(C(N)=Nc2nccs2)cc1.[H]/N=C(/CC1CC1)c1cc(F)c(Cn2ccc3c2ccc[n+]3C)c(Cl)c1.[H]/N=C(/CC1CC1)c1ccc(Cn2ccc3c2ccc[n+]3C)c(F)c1.[H]/N=C(/c1cc(F)c(Cn2ccc3c2ccc[n+]3C)c(Cl)c1)N1CCCC1.[H]/N=C(/c1ccc(Cn2ccc3c2ccc[n+]3C)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(Cn2ccc3c2ccc[n+]3C)cc1)N1CCCC1
InChIInChI=1S/C20H21ClFN4.C20H20ClFN3.C20H22FN4.C20H21FN3.C20H23N4.C19H18N5S/c1-24-7-4-5-19-18(24)6-10-26(19)13-15-16(21)11-14(12-17(15)22)20(23)25-8-2-3-9-25;1-24-7-2-3-20-19(24)6-8-25(20)12-15-16(21)10-14(11-17(15)22)18(23)9-13-4-5-13;1-23-9-4-5-19-18(23)8-12-25(19)14-16-7-6-15(13-17(16)21)20(22)24-10-2-3-11-24;1-23-9-2-3-20-19(23)8-10-24(20)13-16-7-6-15(12-17(16)21)18(22)11-14-4-5-14;1-22-11-4-5-19-18(22)10-14-24(19)15-16-6-8-17(9-7-16)20(21)23-12-2-3-13-23;1-23-10-2-3-17-16(23)8-11-24(17)13-14-4-6-15(7-5-14)18(20)22-19-21-9-12-25-19/h4-7,10-12,23H,2-3,8-9,13H2,1H3;2-3,6-8,10-11,13,23H,4-5,9,12H2,1H3;4-9,12-13,22H,2-3,10-11,14H2,1H3;2-3,6-10,12,14,22H,4-5,11,13H2,1H3;4-11,14,21H,2-3,12-13,15H2,1H3;2-12H,13H2,1H3,(H2,20,21,22)/q6*+1/b23-20-;23-18-;22-20-;22-18-;21-20-;
InChIKeyUXWIPXLWFLIFCU-QUBWIBMPSA-N
MW2056.43 g/mol
LogP21.04
Rot. Bonds23

About 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide

1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide (PubChem CID 158626648) has the molecular formula C119H125Cl2F4N23S+6 and a molecular weight of 2056.43 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide
PubChem CID158626648
Molecular FormulaC119H125Cl2F4N23S+6
Molecular Weight2056.43 g/mol
Exact Mass2053.95
IUPAC Name1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide
SMILESC[n+]1cccc2c1ccn2Cc1ccc(C(N)=Nc2nccs2)cc1.[H]/N=C(/CC1CC1)c1cc(F)c(Cn2ccc3c2ccc[n+]3C)c(Cl)c1.[H]/N=C(/CC1CC1)c1ccc(Cn2ccc3c2ccc[n+]3C)c(F)c1.[H]/N=C(/c1cc(F)c(Cn2ccc3c2ccc[n+]3C)c(Cl)c1)N1CCCC1.[H]/N=C(/c1ccc(Cn2ccc3c2ccc[n+]3C)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(Cn2ccc3c2ccc[n+]3C)cc1)N1CCCC1
InChIInChI=1S/C20H21ClFN4.C20H20ClFN3.C20H22FN4.C20H21FN3.C20H23N4.C19H18N5S/c1-24-7-4-5-19-18(24)6-10-26(19)13-15-16(21)11-14(12-17(15)22)20(23)25-8-2-3-9-25;1-24-7-2-3-20-19(24)6-8-25(20)12-15-16(21)10-14(11-17(15)22)18(23)9-13-4-5-13;1-23-9-4-5-19-18(23)8-12-25(19)14-16-7-6-15(13-17(16)21)20(22)24-10-2-3-11-24;1-23-9-2-3-20-19(23)8-10-24(20)13-16-7-6-15(12-17(16)21)18(22)11-14-4-5-14;1-22-11-4-5-19-18(22)10-14-24(19)15-16-6-8-17(9-7-16)20(21)23-12-2-3-13-23;1-23-10-2-3-17-16(23)8-11-24(17)13-14-4-6-15(7-5-14)18(20)22-19-21-9-12-25-19/h4-7,10-12,23H,2-3,8-9,13H2,1H3;2-3,6-8,10-11,13,23H,4-5,9,12H2,1H3;4-9,12-13,22H,2-3,10-11,14H2,1H3;2-3,6-10,12,14,22H,4-5,11,13H2,1H3;4-11,14,21H,2-3,12-13,15H2,1H3;2-12H,13H2,1H3,(H2,20,21,22)/q6*+1/b23-20-;23-18-;22-20-;22-18-;21-20-;
InChIKeyUXWIPXLWFLIFCU-QUBWIBMPSA-N
XLogP21.04
TPSA233.10 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002056.43
LogP ≤ 521.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide with MolForge

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Related Compounds

N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-6-(2-chlorophenyl)imidazo[1,2-a]pyridin-8-amine;3-bromo-6-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridin-8-amine;3-bromo-6-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridin-8-amine;3-bromo-6-(2-chlorophenyl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine;3-bromo-6-(2-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)imidazo[1,2-a]pyridin-8-amine;3-bromo-6-(2-chlorophenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazo[1,2-a]pyridin-8-amine;3-bromo-N-(pyridin-3-ylmethyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-8-amine;3-bromo-N-(pyridin-4-ylmethyl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-8-amine
CID 159970512
3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;[3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;N'-cyclopropyl-5-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[5-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine
CID 157528502
3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;[3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;N'-cyclopropyl-5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-pyrrolidin-1-ylmethanimine
CID 157745091
[3-chloro-5-fluoro-4-[(5-methylimidazo[1,2-b]pyrazol-1-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine;1-[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;2-cyclopropyl-1-[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]ethanimine;2-cyclopropyl-1-[4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]ethanimine;N'-cyclopropyl-2-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;N'-cyclopropyl-5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]thiophene-3-carboximidamide;[4-[(5-methylimidazo[1,2-b]pyrazol-1-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
CID 157750930
3-chloro-2-propan-2-ylpyridine;2,3-di(propan-2-yl)pyridine;4-fluoro-1-methyl-2-propan-2-ylbenzimidazole;5-fluoro-1-methyl-2-propan-2-ylbenzimidazole;7-fluoro-1-methyl-2-propan-2-ylbenzimidazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole
CID 157945883
1-[[2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorophenyl]methyl]-4-methylpyrrolo[3,2-b]pyridin-4-ium;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-(4,5-dihydro-1H-imidazol-2-yl)-2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole;1-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-4-methylpyrrolo[3,2-b]pyridin-4-ium;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide
CID 160651816
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(pyridin-3-ylmethyl)pyridin-3-amine;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine;5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridine;5-[2-(3-chlorophenyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridine;5-[2-(3-methylphenyl)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridine
CID 161372730
[3-Chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-piperidin-1-ylmethanimine;[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-piperidin-1-ylmethanimine;[4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-piperidin-1-ylmethanimine;[2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanimine;[5-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]thiophen-3-yl]-piperidin-1-ylmethanimine
CID 161624157

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide?
The IUPAC name of 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide (CID 158626648) is 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide.
What is the SMILES notation for 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide?
The canonical SMILES for 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide is C[n+]1cccc2c1ccn2Cc1ccc(C(N)=Nc2nccs2)cc1.[H]/N=C(/CC1CC1)c1cc(F)c(Cn2ccc3c2ccc[n+]3C)c(Cl)c1.[H]/N=C(/CC1CC1)c1ccc(Cn2ccc3c2ccc[n+]3C)c(F)c1.[H]/N=C(/c1cc(F)c(Cn2ccc3c2ccc[n+]3C)c(Cl)c1)N1CCCC1.[H]/N=C(/c1ccc(Cn2ccc3c2ccc[n+]3C)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(Cn2ccc3c2ccc[n+]3C)cc1)N1CCCC1.
What is the InChIKey of 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide?
The InChIKey is UXWIPXLWFLIFCU-QUBWIBMPSA-N. The full InChI is InChI=1S/C20H21ClFN4.C20H20ClFN3.C20H22FN4.C20H21FN3.C20H23N4.C19H18N5S/c1-24-7-4-5-19-18(24)6-10-26(19)13-15-16(21)11-14(12-17(15)22)20(23)25-8-2-3-9-25;1-24-7-2-3-20-19(24)6-8-25(20)12-15-16(21)10-14(11-17(15)22)18(23)9-13-4-5-13;1-23-9-4-5-19-18(23)8-12-25(19)14-16-7-6-15(13-17(16)21)20(22)24-10-2-3-11-24;1-23-9-2-3-20-19(23)8-10-24(20)13-16-7-6-15(12-17(16)21)18(22)11-14-4-5-14;1-22-11-4-5-19-18(22)10-14-24(19)15-16-6-8-17(9-7-16)20(21)23-12-2-3-13-23;1-23-10-2-3-17-16(23)8-11-24(17)13-14-4-6-15(7-5-14)18(20)22-19-21-9-12-25-19/h4-7,10-12,23H,2-3,8-9,13H2,1H3;2-3,6-8,10-11,13,23H,4-5,9,12H2,1H3;4-9,12-13,22H,2-3,10-11,14H2,1H3;2-3,6-10,12,14,22H,4-5,11,13H2,1H3;4-11,14,21H,2-3,12-13,15H2,1H3;2-12H,13H2,1H3,(H2,20,21,22)/q6*+1/b23-20-;23-18-;22-20-;22-18-;21-20-;.
What are the key properties of 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide?
1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide has a molecular weight of 2056.43 g/mol, XLogP of 21.04, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-2-cyclopropylethanimine;[3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;2-cyclopropyl-1-[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]ethanimine;[3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;[4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-(1,3-thiazol-2-yl)benzenecarboximidamide is sourced from PubChem (CID 158626648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).