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

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 Name: 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
• Molecular Formula: C₁₁₉H₁₂₅Cl₂F₄N₂₃S+6
• Molecular Weight: 2056.43 g/mol
• Exact Mass: 2053.95
• IUPAC Name: 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
• SMILES: 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
• InChI: 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-
• InChIKey: UXWIPXLWFLIFCU-QUBWIBMPSA-N
• XLogP: 21.04
• TPSA: 233.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.43
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}

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).

Sources

• PubChem CID 158626648 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.