[4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid

C104H110BF3N16O22 — CID 158506186

About [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid

[4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid (PubChem CID 158506186) has the molecular formula C104H110BF3N16O22 and a molecular weight of 2003.92 g/mol. Its IUPAC name is [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid.

Molecular Properties

• Compound Name: [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
• PubChem CID: 158506186
• Molecular Formula: C104H110BF3N16O22
• Molecular Weight: 2003.92 g/mol
• Exact Mass: 2002.80
• IUPAC Name: [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
• SMILES: COc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3nc(F)ccc32)cc(OC)c1NCC(=O)O.COc1cc(CC2=NC(CC(=O)NCc3cccn3C)c3nc(F)ccc32)ccc1NCC(=O)O.COc1cc(CC2c3cnc(F)cc3C(CC(=O)NCc3ccco3)N2C)cc(OC)c1B(O)O.COc1cc2c(cn1)C(=Cc1cc(OC)c(NCC(=O)O)c(OC)c1)C(C)=C2NC(=O)NCc1ccco1
• InChI: InChI=1S/C28H29FN4O5.C27H28N4O7.C25H26FN5O4.C24H27BFN3O6/c1-16-20(10-17-11-22(37-3)28(23(12-17)38-4)31-15-26(35)36)19-7-8-24(29)32-27(19)21(16)13-25(34)30-14-18-6-5-9-33(18)2;1-15-18(8-16-9-21(35-2)26(22(10-16)36-3)29-14-24(32)33)20-13-28-23(37-4)11-19(20)25(15)31-27(34)30-12-17-6-5-7-38-17;1-31-9-3-4-16(31)13-28-23(32)12-20-25-17(6-8-22(26)30-25)19(29-20)10-15-5-7-18(21(11-15)35-2)27-14-24(33)34;1-29-18(7-14-8-20(33-2)24(25(31)32)21(9-14)34-3)17-13-27-22(26)10-16(17)19(29)11-23(30)28-12-15-5-4-6-35-15/h5-12,31H,13-15H2,1-4H3,(H,30,34)(H,35,36);5-11,13,29H,12,14H2,1-4H3,(H,32,33)(H2,30,31,34);3-9,11,20,27H,10,12-14H2,1-2H3,(H,28,32)(H,33,34);4-6,8-10,13,18-19,31-32H,7,11-12H2,1-3H3,(H,28,30)
• InChIKey: HKMKUTZFHHAKMV-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 494.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.92
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The IUPAC name of [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid (CID 158506186) is [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid.

What is the SMILES notation for [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The canonical SMILES for [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid is COc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3nc(F)ccc32)cc(OC)c1NCC(=O)O.COc1cc(CC2=NC(CC(=O)NCc3cccn3C)c3nc(F)ccc32)ccc1NCC(=O)O.COc1cc(CC2c3cnc(F)cc3C(CC(=O)NCc3ccco3)N2C)cc(OC)c1B(O)O.COc1cc2c(cn1)C(=Cc1cc(OC)c(NCC(=O)O)c(OC)c1)C(C)=C2NC(=O)NCc1ccco1.

What is the InChIKey of [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The InChIKey is HKMKUTZFHHAKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5.C27H28N4O7.C25H26FN5O4.C24H27BFN3O6/c1-16-20(10-17-11-22(37-3)28(23(12-17)38-4)31-15-26(35)36)19-7-8-24(29)32-27(19)21(16)13-25(34)30-14-18-6-5-9-33(18)2;1-15-18(8-16-9-21(35-2)26(22(10-16)36-3)29-14-24(32)33)20-13-28-23(37-4)11-19(20)25(15)31-27(34)30-12-17-6-5-7-38-17;1-31-9-3-4-16(31)13-28-23(32)12-20-25-17(6-8-22(26)30-25)19(29-20)10-15-5-7-18(21(11-15)35-2)27-14-24(33)34;1-29-18(7-14-8-20(33-2)24(25(31)32)21(9-14)34-3)17-13-27-22(26)10-16(17)19(29)11-23(30)28-12-15-5-4-6-35-15/h5-12,31H,13-15H2,1-4H3,(H,30,34)(H,35,36);5-11,13,29H,12,14H2,1-4H3,(H,32,33)(H2,30,31,34);3-9,11,20,27H,10,12-14H2,1-2H3,(H,28,32)(H,33,34);4-6,8-10,13,18-19,31-32H,7,11-12H2,1-3H3,(H,28,30).

What are the key properties of [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

[4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid has a molecular weight of 2003.92 g/mol, XLogP of 12.43, 39 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-fluoro-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-3-yl]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid;2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid;2-[4-[[5-(furan-2-ylmethylcarbamoylamino)-3-methoxy-6-methylcyclopenta[c]pyridin-7-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid is sourced from PubChem (CID 158506186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).