N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol

C102H85Cl2FN14O7 — CID 161044624

About N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol

N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol (PubChem CID 161044624) has the molecular formula C102H85Cl2FN14O7 and a molecular weight of 1708.80 g/mol. Its IUPAC name is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol.

Molecular Properties

• Compound Name: N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol
• PubChem CID: 161044624
• Molecular Formula: C102H85Cl2FN14O7
• Molecular Weight: 1708.80 g/mol
• Exact Mass: 1706.61
• IUPAC Name: N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol
• SMILES: CC(=O)c1cccc(-c2cnc3ccn(OCc4ccccc4)c3c2)c1.Cn1cc(-c2cnc3ccn(NCc4c(Cl)ccc(F)c4Cl)c3c2)cn1.Nc1cccc(-c2cnc3ccn(OCc4ccccc4)c3c2)c1.OCc1ccc(-c2cnc3ccn(OCc4ccccc4)c3c2)cc1.OCc1cccc(-c2cnc3ccn(OCc4ccccc4)c3c2)c1
• InChI: InChI=1S/C22H18N2O2.2C21H18N2O2.C20H17N3O.C18H14Cl2FN5/c1-16(25)18-8-5-9-19(12-18)20-13-22-21(23-14-20)10-11-24(22)26-15-17-6-3-2-4-7-17;24-14-17-7-4-8-18(11-17)19-12-21-20(22-13-19)9-10-23(21)25-15-16-5-2-1-3-6-16;24-14-16-6-8-18(9-7-16)19-12-21-20(22-13-19)10-11-23(21)25-15-17-4-2-1-3-5-17;21-18-8-4-7-16(11-18)17-12-20-19(22-13-17)9-10-23(20)24-14-15-5-2-1-3-6-15;1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-14H,15H2,1H3;2*1-13,24H,14-15H2;1-13H,14,21H2;2-8,10,24H,9H2,1H3
• InChIKey: UBIIVGVENIKLLC-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 239.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.80
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol?

The IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol (CID 161044624) is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol.

What is the SMILES notation for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol?

The canonical SMILES for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol is CC(=O)c1cccc(-c2cnc3ccn(OCc4ccccc4)c3c2)c1.Cn1cc(-c2cnc3ccn(NCc4c(Cl)ccc(F)c4Cl)c3c2)cn1.Nc1cccc(-c2cnc3ccn(OCc4ccccc4)c3c2)c1.OCc1ccc(-c2cnc3ccn(OCc4ccccc4)c3c2)cc1.OCc1cccc(-c2cnc3ccn(OCc4ccccc4)c3c2)c1.

What is the InChIKey of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol?

The InChIKey is UBIIVGVENIKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2.2C21H18N2O2.C20H17N3O.C18H14Cl2FN5/c1-16(25)18-8-5-9-19(12-18)20-13-22-21(23-14-20)10-11-24(22)26-15-17-6-3-2-4-7-17;24-14-17-7-4-8-18(11-17)19-12-21-20(22-13-19)9-10-23(21)25-15-16-5-2-1-3-6-16;24-14-16-6-8-18(9-7-16)19-12-21-20(22-13-19)10-11-23(21)25-15-17-4-2-1-3-5-17;21-18-8-4-7-16(11-18)17-12-20-19(22-13-17)9-10-23(20)24-14-15-5-2-1-3-6-15;1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-14H,15H2,1H3;2*1-13,24H,14-15H2;1-13H,14,21H2;2-8,10,24H,9H2,1H3.

What are the key properties of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol?

N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol has a molecular weight of 1708.80 g/mol, XLogP of 20.72, 23 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine;3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)aniline;1-[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]ethanone;[3-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol;[4-(1-phenylmethoxypyrrolo[3,2-b]pyridin-6-yl)phenyl]methanol is sourced from PubChem (CID 161044624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).