tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate

C39H40FN7O5S — CID 118524030

About tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 118524030) has the molecular formula C39H40FN7O5S and a molecular weight of 737.86 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 118524030
• Molecular Formula: C39H40FN7O5S
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.28
• IUPAC Name: tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cnc2c(c1)c(-c1cnn(Cc3cccc(F)c3)c1)cn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C39H40FN7O5S/c1-26-9-11-31(12-10-26)53(49,50)47-25-34(29-22-42-46(24-29)23-27-7-6-8-30(40)19-27)33-20-28(21-41-36(33)47)32-13-14-35(43-37(32)51-5)44-15-17-45(18-16-44)38(48)52-39(2,3)4/h6-14,19-22,24-25H,15-18,23H2,1-5H3
• InChIKey: GHOUOIADNXSTNT-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 124.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate (CID 118524030) is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate is COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cnc2c(c1)c(-c1cnn(Cc3cccc(F)c3)c1)cn2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is GHOUOIADNXSTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN7O5S/c1-26-9-11-31(12-10-26)53(49,50)47-25-34(29-22-42-46(24-29)23-27-7-6-8-30(40)19-27)33-20-28(21-41-36(33)47)32-13-14-35(43-37(32)51-5)44-15-17-45(18-16-44)38(48)52-39(2,3)4/h6-14,19-22,24-25H,15-18,23H2,1-5H3.

What are the key properties of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 737.86 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118524030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).