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

C53H58F4N10O4 — CID 146304380

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304380) has the molecular formula C53H58F4N10O4 and a molecular weight of 975.10 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304380
• Molecular Formula: C53H58F4N10O4
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.46
• IUPAC Name: 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCCC(C)N6CCC(n7cc(-c8cnc9[nH]cc(Cc%10c(F)c(OC)cc(OC)c%10F)c9c8)cn7)CC6)c5F)c4c3)cn2)CC1
• InChI: InChI=1S/C53H58F4N10O4/c1-6-64-12-7-38(8-13-64)66-29-36(27-62-66)32-18-41-35(26-61-53(41)59-23-32)20-43-50(56)46(70-5)22-47(51(43)57)71-16-11-31(2)65-14-9-39(10-15-65)67-30-37(28-63-67)33-17-40-34(25-60-52(40)58-24-33)19-42-48(54)44(68-3)21-45(69-4)49(42)55/h17-18,21-31,38-39H,6-16,19-20H2,1-5H3,(H,58,60)(H,59,61)
• InChIKey: PMSYIRVHZUOCOD-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 136.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.10
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304380) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]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-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCN1CCC(n2cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OCCC(C)N6CCC(n7cc(-c8cnc9[nH]cc(Cc%10c(F)c(OC)cc(OC)c%10F)c9c8)cn7)CC6)c5F)c4c3)cn2)CC1.

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

The InChIKey is PMSYIRVHZUOCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F4N10O4/c1-6-64-12-7-38(8-13-64)66-29-36(27-62-66)32-18-41-35(26-61-53(41)59-23-32)20-43-50(56)46(70-5)22-47(51(43)57)71-16-11-31(2)65-14-9-39(10-15-65)67-30-37(28-63-67)33-17-40-34(25-60-52(40)58-24-33)19-42-48(54)44(68-3)21-45(69-4)49(42)55/h17-18,21-31,38-39H,6-16,19-20H2,1-5H3,(H,58,60)(H,59,61).

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 975.10 g/mol, XLogP of 10.08, 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-[1-[4-[3-[[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenoxy]butan-2-yl]piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).