1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C47H45F2N12O2S2+ — CID 162744072

About 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162744072) has the molecular formula C47H45F2N12O2S2+ and a molecular weight of 912.09 g/mol. Its IUPAC name is 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 162744072
• Molecular Formula: C47H45F2N12O2S2+
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.32
• IUPAC Name: 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: Cc1cc(C(=O)Nc2nc(/C=C/c3cn(C(C)C)cn3)cs2)n(Cc2cc[n+](-c3nc(/C=C/c4csc(NC(=O)c5cccn5Cc5ccnc(F)c5)n4)c4n3CC(C)CC4)c(F)c2)c1
• InChI: InChI=1S/C47H44F2N12O2S2/c1-29(2)59-25-34(51-28-59)8-9-35-26-64-46(52-35)56-44(63)40-18-31(4)21-58(40)24-33-14-17-60(42(49)20-33)47-54-37(38-12-7-30(3)22-61(38)47)11-10-36-27-65-45(53-36)55-43(62)39-6-5-16-57(39)23-32-13-15-50-41(48)19-32/h5-6,8-11,13-21,25-30H,7,12,22-24H2,1-4H3,(H-,52,53,55,56,62,63)/p+1/b9-8+,11-10+
• InChIKey: FNPRNJPTQMBREG-BNFZFUHLSA-O
• XLogP: 8.96
• TPSA: 146.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162744072) is 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The canonical SMILES for 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is Cc1cc(C(=O)Nc2nc(/C=C/c3cn(C(C)C)cn3)cs2)n(Cc2cc[n+](-c3nc(/C=C/c4csc(NC(=O)c5cccn5Cc5ccnc(F)c5)n4)c4n3CC(C)CC4)c(F)c2)c1.

What is the InChIKey of 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The InChIKey is FNPRNJPTQMBREG-BNFZFUHLSA-O. The full InChI is InChI=1S/C47H44F2N12O2S2/c1-29(2)59-25-34(51-28-59)8-9-35-26-64-46(52-35)56-44(63)40-18-31(4)21-58(40)24-33-14-17-60(42(49)20-33)47-54-37(38-12-7-30(3)22-61(38)47)11-10-36-27-65-45(53-36)55-43(62)39-6-5-16-57(39)23-32-13-15-50-41(48)19-32/h5-6,8-11,13-21,25-30H,7,12,22-24H2,1-4H3,(H-,52,53,55,56,62,63)/p+1/b9-8+,11-10+.

What are the key properties of 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 912.09 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-fluoro-1-[1-[(E)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]ethenyl]-6-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]pyridin-1-ium-4-yl]methyl]-4-methyl-N-[4-[(E)-2-(1-propan-2-ylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162744072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).