tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C39H38F2N6O4S — CID 118524016

About tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118524016) has the molecular formula C39H38F2N6O4S and a molecular weight of 724.83 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 118524016
• Molecular Formula: C39H38F2N6O4S
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.26
• IUPAC Name: tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)ccc4F)c3)c3cc(-c4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1
• InChI: InChI=1S/C39H38F2N6O4S/c1-26-8-11-33(12-9-26)52(49,50)47-25-35(30-22-43-46(24-30)23-29-18-31(40)10-13-36(29)41)34-20-28(21-42-37(34)47)27-6-5-7-32(19-27)44-14-16-45(17-15-44)38(48)51-39(2,3)4/h5-13,18-22,24-25H,14-17,23H2,1-4H3
• InChIKey: PIWRDIZMMOQIID-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 102.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 118524016) is tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)ccc4F)c3)c3cc(-c4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1.

What is the InChIKey of tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is PIWRDIZMMOQIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N6O4S/c1-26-8-11-33(12-9-26)52(49,50)47-25-35(30-22-43-46(24-30)23-29-18-31(40)10-13-36(29)41)34-20-28(21-42-37(34)47)27-6-5-7-32(19-27)44-14-16-45(17-15-44)38(48)51-39(2,3)4/h5-13,18-22,24-25H,14-17,23H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 724.83 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118524016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).