tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C38H41N7O4S — CID 90035157

IUPACtert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1
InChIInChI=1S/C38H41N7O4S/c1-27-10-12-33(13-11-27)50(47,48)45-26-35(31-23-40-43(24-31)19-14-28-8-6-5-7-9-28)34-20-29(21-39-36(34)45)30-22-41-44(25-30)32-15-17-42(18-16-32)37(46)49-38(2,3)4/h5-13,20-26,32H,14-19H2,1-4H3
InChIKeyWAFDZIAZHPZVLJ-UHFFFAOYSA-N
MW691.86 g/mol
LogP7.12
Rot. Bonds8

About tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90035157) has the molecular formula C38H41N7O4S and a molecular weight of 691.86 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID90035157
Molecular FormulaC38H41N7O4S
Molecular Weight691.86 g/mol
Exact Mass691.29
IUPAC Nametert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1
InChIInChI=1S/C38H41N7O4S/c1-27-10-12-33(13-11-27)50(47,48)45-26-35(31-23-40-43(24-31)19-14-28-8-6-5-7-9-28)34-20-29(21-39-36(34)45)30-22-41-44(25-30)32-15-17-42(18-16-32)37(46)49-38(2,3)4/h5-13,20-26,32H,14-19H2,1-4H3
InChIKeyWAFDZIAZHPZVLJ-UHFFFAOYSA-N
XLogP7.12
TPSA117.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 90035157) is tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WAFDZIAZHPZVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O4S/c1-27-10-12-33(13-11-27)50(47,48)45-26-35(31-23-40-43(24-31)19-14-28-8-6-5-7-9-28)34-20-29(21-39-36(34)45)30-22-41-44(25-30)32-15-17-42(18-16-32)37(46)49-38(2,3)4/h5-13,20-26,32H,14-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 691.86 g/mol, XLogP of 7.12, 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-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90035157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).