3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C50H51F4N9O5 — CID 146304427

About 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304427) has the molecular formula C50H51F4N9O5 and a molecular weight of 934.01 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304427
• Molecular Formula: C50H51F4N9O5
• Molecular Weight: 934.01 g/mol
• Exact Mass: 933.39
• IUPAC Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN1CCC(c2cncc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCOC(C)(C)Cn6cc(-c7cnc8[nH]cc(Cc9c(F)c(OC)cc(OC)c9F)c8c7)cn6)c5F)c4c3)n2)CC1
• InChI: InChI=1S/C50H51F4N9O5/c1-7-62-10-8-28(9-11-62)38-23-55-24-39(61-38)32-15-35-31(20-58-49(35)59-21-32)14-37-46(53)42(66-6)17-43(47(37)54)67-27-68-50(2,3)26-63-25-33(22-60-63)29-12-34-30(19-57-48(34)56-18-29)13-36-44(51)40(64-4)16-41(65-5)45(36)52/h12,15-25,28H,7-11,13-14,26-27H2,1-6H3,(H,56,57)(H,58,59)
• InChIKey: WZQHQNHUBGNMSI-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.01
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304427) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCN1CCC(c2cncc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCOC(C)(C)Cn6cc(-c7cnc8[nH]cc(Cc9c(F)c(OC)cc(OC)c9F)c8c7)cn6)c5F)c4c3)n2)CC1.

What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is WZQHQNHUBGNMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F4N9O5/c1-7-62-10-8-28(9-11-62)38-23-55-24-39(61-38)32-15-35-31(20-58-49(35)59-21-32)14-37-46(53)42(66-6)17-43(47(37)54)67-27-68-50(2,3)26-63-25-33(22-60-63)29-12-34-30(19-57-48(34)56-18-29)13-36-44(51)40(64-4)16-41(65-5)45(36)52/h12,15-25,28H,7-11,13-14,26-27H2,1-6H3,(H,56,57)(H,58,59).

What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 934.01 g/mol, XLogP of 9.55, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[2-[[3-[[5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]methoxy]-2-methylpropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).