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

C38H37F2N7O4S — CID 90030038

IUPACtert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C38H37F2N7O4S/c1-25-5-8-32(9-6-25)52(49,50)47-24-34(29-21-43-46(23-29)22-26-15-30(39)18-31(40)16-26)33-17-28(20-42-36(33)47)27-7-10-35(41-19-27)44-11-13-45(14-12-44)37(48)51-38(2,3)4/h5-10,15-21,23-24H,11-14,22H2,1-4H3
InChIKeyLYNPUHIOHNQRFG-UHFFFAOYSA-N
MW725.82 g/mol
LogP6.89
Rot. Bonds7

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

tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 90030038) has the molecular formula C38H37F2N7O4S and a molecular weight of 725.82 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID90030038
Molecular FormulaC38H37F2N7O4S
Molecular Weight725.82 g/mol
Exact Mass725.26
IUPAC Nametert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C38H37F2N7O4S/c1-25-5-8-32(9-6-25)52(49,50)47-24-34(29-21-43-46(23-29)22-26-15-30(39)18-31(40)16-26)33-17-28(20-42-36(33)47)27-7-10-35(41-19-27)44-11-13-45(14-12-44)37(48)51-38(2,3)4/h5-10,15-21,23-24H,11-14,22H2,1-4H3
InChIKeyLYNPUHIOHNQRFG-UHFFFAOYSA-N
XLogP6.89
TPSA115.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 90030038) is tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)cc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LYNPUHIOHNQRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N7O4S/c1-25-5-8-32(9-6-25)52(49,50)47-24-34(29-21-43-46(23-29)22-26-15-30(39)18-31(40)16-26)33-17-28(20-42-36(33)47)27-7-10-35(41-19-27)44-11-13-45(14-12-44)37(48)51-38(2,3)4/h5-10,15-21,23-24H,11-14,22H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 725.82 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 90030038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).