2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide

C51H53BrF2N6O5S — CID 142407750

About 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide

2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide (PubChem CID 142407750) has the molecular formula C51H53BrF2N6O5S and a molecular weight of 979.99 g/mol. Its IUPAC name is 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide.

Molecular Properties

• Compound Name: 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide
• PubChem CID: 142407750
• Molecular Formula: C51H53BrF2N6O5S
• Molecular Weight: 979.99 g/mol
• Exact Mass: 978.29
• IUPAC Name: 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide
• SMILES: CCCC(C)N1Cc2nc(N3CCN(CC4CCN(c5c(F)cc(Oc6c(-c7ccc(Br)cc7)sc7cc(OCc8ccccc8)ccc67)cc5F)CC4)CC3)ccc2C1=O.O=CNC=O
• InChI: InChI=1S/C49H50BrF2N5O3S.C2H3NO2/c1-3-7-32(2)57-30-43-39(49(57)58)16-17-45(53-43)55-24-22-54(23-25-55)29-33-18-20-56(21-19-33)46-41(51)26-38(27-42(46)52)60-47-40-15-14-37(59-31-34-8-5-4-6-9-34)28-44(40)61-48(47)35-10-12-36(50)13-11-35;4-1-3-2-5/h4-6,8-17,26-28,32-33H,3,7,18-25,29-31H2,1-2H3;1-2H,(H,3,4,5)
• InChIKey: FJYMOTGCOMMHLG-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.99
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide?

The IUPAC name of 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide (CID 142407750) is 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide.

What is the SMILES notation for 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide?

The canonical SMILES for 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide is CCCC(C)N1Cc2nc(N3CCN(CC4CCN(c5c(F)cc(Oc6c(-c7ccc(Br)cc7)sc7cc(OCc8ccccc8)ccc67)cc5F)CC4)CC3)ccc2C1=O.O=CNC=O.

What is the InChIKey of 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide?

The InChIKey is FJYMOTGCOMMHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50BrF2N5O3S.C2H3NO2/c1-3-7-32(2)57-30-43-39(49(57)58)16-17-45(53-43)55-24-22-54(23-25-55)29-33-18-20-56(21-19-33)46-41(51)26-38(27-42(46)52)60-47-40-15-14-37(59-31-34-8-5-4-6-9-34)28-44(40)61-48(47)35-10-12-36(50)13-11-35;4-1-3-2-5/h4-6,8-17,26-28,32-33H,3,7,18-25,29-31H2,1-2H3;1-2H,(H,3,4,5).

What are the key properties of 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide?

2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide has a molecular weight of 979.99 g/mol, XLogP of 10.45, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-6-pentan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;N-formylformamide is sourced from PubChem (CID 142407750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).