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

C37H37FN8O4S — CID 90031248

IUPACtert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cnc32)cc1
InChIInChI=1S/C37H37FN8O4S/c1-25-8-10-30(11-9-25)51(48,49)46-24-32(28-19-42-45(23-28)22-26-6-5-7-29(38)16-26)31-17-27(18-41-35(31)46)33-20-40-34(21-39-33)43-12-14-44(15-13-43)36(47)50-37(2,3)4/h5-11,16-21,23-24H,12-15,22H2,1-4H3
InChIKeyQNMSZXXXVBLZIM-UHFFFAOYSA-N
MW708.82 g/mol
LogP6.15
Rot. Bonds7

About tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]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]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 90031248) has the molecular formula C37H37FN8O4S and a molecular weight of 708.82 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]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID90031248
Molecular FormulaC37H37FN8O4S
Molecular Weight708.82 g/mol
Exact Mass708.26
IUPAC Nametert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cnc32)cc1
InChIInChI=1S/C37H37FN8O4S/c1-25-8-10-30(11-9-25)51(48,49)46-24-32(28-19-42-45(23-28)22-26-6-5-7-29(38)16-26)31-17-27(18-41-35(31)46)33-20-40-34(21-39-33)43-12-14-44(15-13-43)36(47)50-37(2,3)4/h5-11,16-21,23-24H,12-15,22H2,1-4H3
InChIKeyQNMSZXXXVBLZIM-UHFFFAOYSA-N
XLogP6.15
TPSA128.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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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]pyrazin-2-yl]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]pyrazin-2-yl]piperazine-1-carboxylate (CID 90031248) is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazin-2-yl]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]pyrazin-2-yl]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]pyrazin-2-yl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cnc32)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]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is QNMSZXXXVBLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN8O4S/c1-25-8-10-30(11-9-25)51(48,49)46-24-32(28-19-42-45(23-28)22-26-6-5-7-29(38)16-26)31-17-27(18-41-35(31)46)33-20-40-34(21-39-33)43-12-14-44(15-13-43)36(47)50-37(2,3)4/h5-11,16-21,23-24H,12-15,22H2,1-4H3.
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]pyrazin-2-yl]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]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 708.82 g/mol, XLogP of 6.15, 7 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]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90031248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).