3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C53H58F4N10O3 — CID 146304526

About 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304526) has the molecular formula C53H58F4N10O3 and a molecular weight of 959.11 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304526
• Molecular Formula: C53H58F4N10O3
• Molecular Weight: 959.11 g/mol
• Exact Mass: 958.46
• IUPAC Name: 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCC(C)N6CCC(n7cc(-c8cnc9[nH]cc(Cc%10c(F)ccc(OC)c%10F)c9c8)c(C)n7)CC6)c5F)c4c3)c(C)n2)CC1
• InChI: InChI=1S/C53H58F4N10O3/c1-7-64-14-10-37(11-15-64)66-27-43(31(3)62-66)36-19-40-34(24-59-53(40)61-26-36)21-42-50(56)47(69-6)22-48(51(42)57)70-29-30(2)65-16-12-38(13-17-65)67-28-44(32(4)63-67)35-18-39-33(23-58-52(39)60-25-35)20-41-45(54)8-9-46(68-5)49(41)55/h8-9,18-19,22-28,30,37-38H,7,10-17,20-21,29H2,1-6H3,(H,58,60)(H,59,61)
• InChIKey: RKGSLNUOBAOONZ-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.11
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304526) is 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCC(C)N6CCC(n7cc(-c8cnc9[nH]cc(Cc%10c(F)ccc(OC)c%10F)c9c8)c(C)n7)CC6)c5F)c4c3)c(C)n2)CC1.

What is the InChIKey of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is RKGSLNUOBAOONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F4N10O3/c1-7-64-14-10-37(11-15-64)66-27-43(31(3)62-66)36-19-40-34(24-59-53(40)61-26-36)21-42-50(56)47(69-6)22-48(51(42)57)70-29-30(2)65-16-12-38(13-17-65)67-28-44(32(4)63-67)35-18-39-33(23-58-52(39)60-25-35)20-41-45(54)8-9-46(68-5)49(41)55/h8-9,18-19,22-28,30,37-38H,7,10-17,20-21,29H2,1-6H3,(H,58,60)(H,59,61).

What are the key properties of 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 959.11 g/mol, XLogP of 10.30, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[1-[1-[1-[3-[[5-[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]propan-2-yl]piperidin-4-yl]-3-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).