[3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate

C49H48F4N10O7S — CID 146304383

About [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate

[3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate (PubChem CID 146304383) has the molecular formula C49H48F4N10O7S and a molecular weight of 997.04 g/mol. Its IUPAC name is [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate.

Molecular Properties

• Compound Name: [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate
• PubChem CID: 146304383
• Molecular Formula: C49H48F4N10O7S
• Molecular Weight: 997.04 g/mol
• Exact Mass: 996.34
• IUPAC Name: [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate
• SMILES: COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(S(=O)(=O)Oc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cnn(C%10CCN(C(C)=O)CC%10)c9)cc78)c6F)CC5)c4)cc23)c1F
• InChI: InChI=1S/C49H48F4N10O7S/c1-27(64)60-9-5-34(6-10-60)62-25-32(23-58-62)28-14-37-31(22-57-49(37)55-19-28)16-39-46(52)42(69-4)18-43(47(39)53)70-71(65,66)61-11-7-35(8-12-61)63-26-33(24-59-63)29-13-36-30(21-56-48(36)54-20-29)15-38-44(50)40(67-2)17-41(68-3)45(38)51/h13-14,17-26,34-35H,5-12,15-16H2,1-4H3,(H,54,56)(H,55,57)
• InChIKey: VDSOUGMDVHSYAC-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 187.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.04
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate?

The IUPAC name of [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate (CID 146304383) is [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate.

What is the SMILES notation for [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate?

The canonical SMILES for [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(S(=O)(=O)Oc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cnn(C%10CCN(C(C)=O)CC%10)c9)cc78)c6F)CC5)c4)cc23)c1F.

What is the InChIKey of [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate?

The InChIKey is VDSOUGMDVHSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F4N10O7S/c1-27(64)60-9-5-34(6-10-60)62-25-32(23-58-62)28-14-37-31(22-57-49(37)55-19-28)16-39-46(52)42(69-4)18-43(47(39)53)70-71(65,66)61-11-7-35(8-12-61)63-26-33(24-59-63)29-13-36-30(21-56-48(36)54-20-29)15-38-44(50)40(67-2)17-41(68-3)45(38)51/h13-14,17-26,34-35H,5-12,15-16H2,1-4H3,(H,54,56)(H,55,57).

What are the key properties of [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate?

[3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate has a molecular weight of 997.04 g/mol, XLogP of 8.07, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluoro-5-methoxyphenyl] 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonate is sourced from PubChem (CID 146304383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).