2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine

C75H78ClF3N18O7 — CID 162151559

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine (PubChem CID 162151559) has the molecular formula C75H78ClF3N18O7 and a molecular weight of 1436.01 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine.

Molecular Properties

• Compound Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine
• PubChem CID: 162151559
• Molecular Formula: C75H78ClF3N18O7
• Molecular Weight: 1436.01 g/mol
• Exact Mass: 1434.59
• IUPAC Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine
• SMILES: CN1CCN(c2ccc3c(n2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1.CN1CCN(c2ccc3c(n2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2[N+](=O)[O-])C3)CC1.CN1CCNCC1.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2ccc(Cl)nc2C1
• InChI: InChI=1S/C25H25FN6O3.C25H27FN6O.C20H14ClFN4O3.C5H12N2/c1-29-10-12-30(13-11-29)24-9-4-18-15-31(16-22(18)28-24)25(33)14-21-23(32(34)35)8-7-20(27-21)17-2-5-19(26)6-3-17;1-30-10-12-31(13-11-30)24-9-4-18-15-32(16-23(18)29-24)25(33)14-22-20(27)7-8-21(28-22)17-2-5-19(26)6-3-17;21-19-8-3-13-10-25(11-17(13)24-19)20(27)9-16-18(26(28)29)7-6-15(23-16)12-1-4-14(22)5-2-12;1-7-4-2-6-3-5-7/h2-9H,10-16H2,1H3;2-9H,10-16,27H2,1H3;1-8H,9-11H2;6H,2-5H2,1H3
• InChIKey: ZLGWGBWFUXXWBN-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 278.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.01
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine?

The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine (CID 162151559) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine.

What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine?

The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine is CN1CCN(c2ccc3c(n2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2N)C3)CC1.CN1CCN(c2ccc3c(n2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2[N+](=O)[O-])C3)CC1.CN1CCNCC1.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2ccc(Cl)nc2C1.

What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine?

The InChIKey is ZLGWGBWFUXXWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3.C25H27FN6O.C20H14ClFN4O3.C5H12N2/c1-29-10-12-30(13-11-29)24-9-4-18-15-31(16-22(18)28-24)25(33)14-21-23(32(34)35)8-7-20(27-21)17-2-5-19(26)6-3-17;1-30-10-12-31(13-11-30)24-9-4-18-15-32(16-23(18)29-24)25(33)14-22-20(27)7-8-21(28-22)17-2-5-19(26)6-3-17;21-19-8-3-13-10-25(11-17(13)24-19)20(27)9-16-18(26(28)29)7-6-15(23-16)12-1-4-14(22)5-2-12;1-7-4-2-6-3-5-7/h2-9H,10-16H2,1H3;2-9H,10-16,27H2,1H3;1-8H,9-11H2;6H,2-5H2,1H3.

What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine?

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine has a molecular weight of 1436.01 g/mol, XLogP of 9.18, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-methylpiperazine is sourced from PubChem (CID 162151559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).