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

C40H41FN6O5S — CID 90031268

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H41FN6O5S/c1-27-9-12-33(13-10-27)53(49,50)47-26-35(31-23-43-46(25-31)24-28-7-6-8-32(41)19-28)34-20-30(22-42-38(34)47)29-11-14-36(37(21-29)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
InChIKeyDATCCOJZTQVLDE-UHFFFAOYSA-N
MW736.87 g/mol
LogP7.37
Rot. Bonds8

About tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-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]-2-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 90031268) 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]-2-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazine-1-carboxylate
PubChem CID90031268
Molecular FormulaC40H41FN6O5S
Molecular Weight736.87 g/mol
Exact Mass736.28
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H41FN6O5S/c1-27-9-12-33(13-10-27)53(49,50)47-26-35(31-23-43-46(25-31)24-28-7-6-8-32(41)19-28)34-20-30(22-42-38(34)47)29-11-14-36(37(21-29)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
InChIKeyDATCCOJZTQVLDE-UHFFFAOYSA-N
XLogP7.37
TPSA111.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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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]-2-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]-2-methoxyphenyl]piperazine-1-carboxylate (CID 90031268) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-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]-2-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]-2-methoxyphenyl]piperazine-1-carboxylate is COc1cc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)ccc1N1CCN(C(=O)OC(C)(C)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]-2-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is DATCCOJZTQVLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN6O5S/c1-27-9-12-33(13-10-27)53(49,50)47-26-35(31-23-43-46(25-31)24-28-7-6-8-32(41)19-28)34-20-30(22-42-38(34)47)29-11-14-36(37(21-29)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]-2-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]-2-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]-2-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90031268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).