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

C38H38FN7O4S — CID 90030461

IUPACtert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cnc32)cc1
InChIInChI=1S/C38H38FN7O4S/c1-26-8-11-32(12-9-26)51(48,49)46-25-34(29-21-42-45(24-29)23-27-6-5-7-30(39)18-27)33-19-28(20-41-36(33)46)35-13-10-31(22-40-35)43-14-16-44(17-15-43)37(47)50-38(2,3)4/h5-13,18-22,24-25H,14-17,23H2,1-4H3
InChIKeyLCYOIVRGODTGGY-UHFFFAOYSA-N
MW707.83 g/mol
LogP6.75
Rot. Bonds7

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

tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 90030461) has the molecular formula C38H38FN7O4S and a molecular weight of 707.83 g/mol. Its IUPAC name is tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID90030461
Molecular FormulaC38H38FN7O4S
Molecular Weight707.83 g/mol
Exact Mass707.27
IUPAC Nametert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cnc32)cc1
InChIInChI=1S/C38H38FN7O4S/c1-26-8-11-32(12-9-26)51(48,49)46-25-34(29-21-42-45(24-29)23-27-6-5-7-30(39)18-27)33-19-28(20-41-36(33)46)35-13-10-31(22-40-35)43-14-16-44(17-15-43)37(47)50-38(2,3)4/h5-13,18-22,24-25H,14-17,23H2,1-4H3
InChIKeyLCYOIVRGODTGGY-UHFFFAOYSA-N
XLogP6.75
TPSA115.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate (CID 90030461) is tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LCYOIVRGODTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN7O4S/c1-26-8-11-32(12-9-26)51(48,49)46-25-34(29-21-42-45(24-29)23-27-6-5-7-30(39)18-27)33-19-28(20-41-36(33)46)35-13-10-31(22-40-35)43-14-16-44(17-15-43)37(47)50-38(2,3)4/h5-13,18-22,24-25H,14-17,23H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 707.83 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 90030461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).