3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine

C100H106ClF2N36OS3+7 — CID 160785640

IUPAC3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1csc(Cn2ccc3cc[n+](C)cc32)n1)N1CCCC1.[H]/N=C(\N)c1cc(F)c(Cn2ncc3cc[n+](C)cc32)c(Cl)c1.[H]/N=C(\N)c1ccc(Cn2ncc3cc[n+](C)cc32)c(F)c1.[H]/N=C(\N)c1ccc(Cn2ncc3cc[n+](C)cc32)cc1.[H]/N=C(\N)c1coc(Cn2ncc3cc[n+](C)cc32)c1.[H]/N=C(\N)c1csc(Cn2ncc3cc[n+](C)cc32)c1.[H]/N=C(\N)c1csc(Cn2ncc3cc[n+](C)cc32)n1
InChIInChI=1S/C17H20N5S.C15H14ClFN5.C15H15FN5.C15H16N5.C13H14N5O.C13H14N5S.C12H13N6S/c1-20-8-4-13-5-9-22(15(13)10-20)11-16-19-14(12-23-16)17(18)21-6-2-3-7-21;1-21-3-2-9-6-20-22(14(9)8-21)7-11-12(16)4-10(15(18)19)5-13(11)17;1-20-5-4-11-7-19-21(14(11)9-20)8-12-3-2-10(15(17)18)6-13(12)16;1-19-7-6-13-8-18-20(14(13)10-19)9-11-2-4-12(5-3-11)15(16)17;2*1-17-3-2-9-5-16-18(12(9)7-17)6-11-4-10(8-19-11)13(14)15;1-17-3-2-8-4-15-18(10(8)5-17)6-11-16-9(7-19-11)12(13)14/h4-5,8-10,12,18H,2-3,6-7,11H2,1H3;2-6,8H,7H2,1H3,(H3,18,19);2-7,9H,8H2,1H3,(H3,17,18);2-8,10H,9H2,1H3,(H3,16,17);2*2-5,7-8H,6H2,1H3,(H3,14,15);2-5,7H,6H2,1H3,(H3,13,14)/q7*+1/b18-17-;;;;;;
InChIKeyDQKNXOQDBOUIME-FQGSPYFTSA-N
MW1997.85 g/mol
LogP9.59
Rot. Bonds21

About 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine

3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine (PubChem CID 160785640) has the molecular formula C100H106ClF2N36OS3+7 and a molecular weight of 1997.85 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine
PubChem CID160785640
Molecular FormulaC100H106ClF2N36OS3+7
Molecular Weight1997.85 g/mol
Exact Mass1995.81
IUPAC Name3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1csc(Cn2ccc3cc[n+](C)cc32)n1)N1CCCC1.[H]/N=C(\N)c1cc(F)c(Cn2ncc3cc[n+](C)cc32)c(Cl)c1.[H]/N=C(\N)c1ccc(Cn2ncc3cc[n+](C)cc32)c(F)c1.[H]/N=C(\N)c1ccc(Cn2ncc3cc[n+](C)cc32)cc1.[H]/N=C(\N)c1coc(Cn2ncc3cc[n+](C)cc32)c1.[H]/N=C(\N)c1csc(Cn2ncc3cc[n+](C)cc32)c1.[H]/N=C(\N)c1csc(Cn2ncc3cc[n+](C)cc32)n1
InChIInChI=1S/C17H20N5S.C15H14ClFN5.C15H15FN5.C15H16N5.C13H14N5O.C13H14N5S.C12H13N6S/c1-20-8-4-13-5-9-22(15(13)10-20)11-16-19-14(12-23-16)17(18)21-6-2-3-7-21;1-21-3-2-9-6-20-22(14(9)8-21)7-11-12(16)4-10(15(18)19)5-13(11)17;1-20-5-4-11-7-19-21(14(11)9-20)8-12-3-2-10(15(17)18)6-13(12)16;1-19-7-6-13-8-18-20(14(13)10-19)9-11-2-4-12(5-3-11)15(16)17;2*1-17-3-2-9-5-16-18(12(9)7-17)6-11-4-10(8-19-11)13(14)15;1-17-3-2-8-4-15-18(10(8)5-17)6-11-16-9(7-19-11)12(13)14/h4-5,8-10,12,18H,2-3,6-7,11H2,1H3;2-6,8H,7H2,1H3,(H3,18,19);2-7,9H,8H2,1H3,(H3,17,18);2-8,10H,9H2,1H3,(H3,16,17);2*2-5,7-8H,6H2,1H3,(H3,14,15);2-5,7H,6H2,1H3,(H3,13,14)/q7*+1/b18-17-;;;;;;
InChIKeyDQKNXOQDBOUIME-FQGSPYFTSA-N
XLogP9.59
TPSA504.24 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms143
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001997.85
LogP ≤ 59.59
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

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 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine?
The IUPAC name of 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine (CID 160785640) is 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine?
The canonical SMILES for 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1csc(Cn2ccc3cc[n+](C)cc32)n1)N1CCCC1.[H]/N=C(\N)c1cc(F)c(Cn2ncc3cc[n+](C)cc32)c(Cl)c1.[H]/N=C(\N)c1ccc(Cn2ncc3cc[n+](C)cc32)c(F)c1.[H]/N=C(\N)c1ccc(Cn2ncc3cc[n+](C)cc32)cc1.[H]/N=C(\N)c1coc(Cn2ncc3cc[n+](C)cc32)c1.[H]/N=C(\N)c1csc(Cn2ncc3cc[n+](C)cc32)c1.[H]/N=C(\N)c1csc(Cn2ncc3cc[n+](C)cc32)n1.
What is the InChIKey of 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine?
The InChIKey is DQKNXOQDBOUIME-FQGSPYFTSA-N. The full InChI is InChI=1S/C17H20N5S.C15H14ClFN5.C15H15FN5.C15H16N5.C13H14N5O.C13H14N5S.C12H13N6S/c1-20-8-4-13-5-9-22(15(13)10-20)11-16-19-14(12-23-16)17(18)21-6-2-3-7-21;1-21-3-2-9-6-20-22(14(9)8-21)7-11-12(16)4-10(15(18)19)5-13(11)17;1-20-5-4-11-7-19-21(14(11)9-20)8-12-3-2-10(15(17)18)6-13(12)16;1-19-7-6-13-8-18-20(14(13)10-19)9-11-2-4-12(5-3-11)15(16)17;2*1-17-3-2-9-5-16-18(12(9)7-17)6-11-4-10(8-19-11)13(14)15;1-17-3-2-8-4-15-18(10(8)5-17)6-11-16-9(7-19-11)12(13)14/h4-5,8-10,12,18H,2-3,6-7,11H2,1H3;2-6,8H,7H2,1H3,(H3,18,19);2-7,9H,8H2,1H3,(H3,17,18);2-8,10H,9H2,1H3,(H3,16,17);2*2-5,7-8H,6H2,1H3,(H3,14,15);2-5,7H,6H2,1H3,(H3,13,14)/q7*+1/b18-17-;;;;;;.
What are the key properties of 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine?
3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine has a molecular weight of 1997.85 g/mol, XLogP of 9.59, 21 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]furan-3-carboximidamide;2-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]thiophene-3-carboximidamide;[2-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 160785640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).