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

C40H41FN6O4S — CID 90030526

IUPACtert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C40H41FN6O4S/c1-27-9-12-34(13-10-27)52(49,50)47-26-36(32-23-43-46(25-32)24-29-7-6-8-33(41)20-29)35-21-31(22-42-38(35)47)30-11-14-37(28(2)19-30)44-15-17-45(18-16-44)39(48)51-40(3,4)5/h6-14,19-23,25-26H,15-18,24H2,1-5H3
InChIKeyBQHDERGUWMMWCR-UHFFFAOYSA-N
MW720.87 g/mol
LogP7.67
Rot. Bonds7

About tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]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-methylphenyl]piperazine-1-carboxylate (PubChem CID 90030526) has the molecular formula C40H41FN6O4S and a molecular weight of 720.87 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-methylphenyl]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-methylphenyl]piperazine-1-carboxylate
PubChem CID90030526
Molecular FormulaC40H41FN6O4S
Molecular Weight720.87 g/mol
Exact Mass720.29
IUPAC Nametert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C40H41FN6O4S/c1-27-9-12-34(13-10-27)52(49,50)47-26-36(32-23-43-46(25-32)24-29-7-6-8-33(41)20-29)35-21-31(22-42-38(35)47)30-11-14-37(28(2)19-30)44-15-17-45(18-16-44)39(48)51-40(3,4)5/h6-14,19-23,25-26H,15-18,24H2,1-5H3
InChIKeyBQHDERGUWMMWCR-UHFFFAOYSA-N
XLogP7.67
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]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-methylphenyl]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-methylphenyl]piperazine-1-carboxylate (CID 90030526) is tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methylphenyl]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-methylphenyl]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-methylphenyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)c(C)c4)cnc32)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-methylphenyl]piperazine-1-carboxylate?
The InChIKey is BQHDERGUWMMWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN6O4S/c1-27-9-12-34(13-10-27)52(49,50)47-26-36(32-23-43-46(25-32)24-29-7-6-8-33(41)20-29)35-21-31(22-42-38(35)47)30-11-14-37(28(2)19-30)44-15-17-45(18-16-44)39(48)51-40(3,4)5/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-methylphenyl]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-methylphenyl]piperazine-1-carboxylate has a molecular weight of 720.87 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90030526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).