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

C40H39F2N5O4S — CID 90031356

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

tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate (PubChem CID 90031356) has the molecular formula C40H39F2N5O4S and a molecular weight of 723.85 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
• PubChem CID: 90031356
• Molecular Formula: C40H39F2N5O4S
• Molecular Weight: 723.85 g/mol
• Exact Mass: 723.27
• IUPAC Name: tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cnc32)cc1
• InChI: InChI=1S/C40H39F2N5O4S/c1-26-8-11-33(12-9-26)52(49,50)47-25-36(31-22-44-46(24-31)23-27-6-5-7-32(41)18-27)35-19-30(21-43-38(35)47)29-10-13-34(37(42)20-29)28-14-16-45(17-15-28)39(48)51-40(2,3)4/h5-13,18-22,24-25,28H,14-17,23H2,1-4H3
• InChIKey: QSZVMAYENCPRJC-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 99.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.85
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate (CID 90031356) is tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cnc32)cc1.

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

The InChIKey is QSZVMAYENCPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N5O4S/c1-26-8-11-33(12-9-26)52(49,50)47-25-36(31-22-44-46(24-31)23-27-6-5-7-32(41)18-27)35-19-30(21-43-38(35)47)29-10-13-34(37(42)20-29)28-14-16-45(17-15-28)39(48)51-40(2,3)4/h5-13,18-22,24-25,28H,14-17,23H2,1-4H3.

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

tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 723.85 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90031356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).