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

C40H41FN6O5S — CID 90031001

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

tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 90031001) has the molecular formula C40H41FN6O5S and a molecular weight of 736.87 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate
• PubChem CID: 90031001
• Molecular Formula: C40H41FN6O5S
• Molecular Weight: 736.87 g/mol
• Exact Mass: 736.28
• IUPAC Name: tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate
• SMILES: COc1cc(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/C40H41FN6O5S/c1-27-9-12-33(13-10-27)53(49,50)47-26-36(30-23-43-46(25-30)24-28-7-6-8-31(41)19-28)35-20-29(22-42-38(35)47)34-14-11-32(21-37(34)51-5)44-15-17-45(18-16-44)39(48)52-40(2,3)4/h6-14,19-23,25-26H,15-18,24H2,1-5H3
• InChIKey: BVZMCKAIDRQEBR-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 111.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate (CID 90031001) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate is COc1cc(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-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate?

The InChIKey is BVZMCKAIDRQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN6O5S/c1-27-9-12-33(13-10-27)53(49,50)47-26-36(30-23-43-46(25-30)24-28-7-6-8-31(41)19-28)35-20-29(22-42-38(35)47)34-14-11-32(21-37(34)51-5)44-15-17-45(18-16-44)39(48)52-40(2,3)4/h6-14,19-23,25-26H,15-18,24H2,1-5H3.

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

tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 736.87 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90031001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).