3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C50H52F4N10O3 — CID 146304521

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

3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304521) has the molecular formula C50H52F4N10O3 and a molecular weight of 917.02 g/mol. Its IUPAC name is 3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304521
• Molecular Formula: C50H52F4N10O3
• Molecular Weight: 917.02 g/mol
• Exact Mass: 916.42
• IUPAC Name: 3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ccc(F)c(Cc2c[nH]c3ncc(-c4cn(C5CCN(COc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cn(C%10CCN(C)CC%10)nc9C)cc78)c6F)CC5)nc4C)cc23)c1F
• InChI: InChI=1S/C50H52F4N10O3/c1-28-40(25-63(59-28)34-8-12-61(3)13-9-34)33-17-37-31(22-56-50(37)58-24-33)19-39-47(53)44(66-5)20-45(48(39)54)67-27-62-14-10-35(11-15-62)64-26-41(29(2)60-64)32-16-36-30(21-55-49(36)57-23-32)18-38-42(51)6-7-43(65-4)46(38)52/h6-7,16-17,20-26,34-35H,8-15,18-19,27H2,1-5H3,(H,55,57)(H,56,58)
• InChIKey: ZPVWLZCCKPBBFW-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.02
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304521) is 3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)c(Cc2c[nH]c3ncc(-c4cn(C5CCN(COc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cn(C%10CCN(C)CC%10)nc9C)cc78)c6F)CC5)nc4C)cc23)c1F.

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

The InChIKey is ZPVWLZCCKPBBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52F4N10O3/c1-28-40(25-63(59-28)34-8-12-61(3)13-9-34)33-17-37-31(22-56-50(37)58-24-33)19-39-47(53)44(66-5)20-45(48(39)54)67-27-62-14-10-35(11-15-62)64-26-41(29(2)60-64)32-16-36-30(21-55-49(36)57-23-32)18-38-42(51)6-7-43(65-4)46(38)52/h6-7,16-17,20-26,34-35H,8-15,18-19,27H2,1-5H3,(H,55,57)(H,56,58).

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

3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 917.02 g/mol, XLogP of 9.48, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-[4-[3-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]piperidin-1-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-5-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).