tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate

C38H42N4O5S — CID 155777379

IUPACtert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(C2=CC=CC(C)(S(=O)(=O)n3ccc4cc(-c5ccc(C6CCN(C(=O)OC(C)(C)C)C6)cc5)cnc43)C2)cc1
InChIInChI=1S/C38H42N4O5S/c1-37(2,3)47-36(44)41-20-17-32(25-41)27-9-11-28(12-10-27)33-22-30-18-21-42(34(30)39-24-33)48(45,46)38(4)19-7-8-31(23-38)26-13-15-29(16-14-26)35(43)40(5)6/h7-16,18-19,21-22,24,32H,17,20,23,25H2,1-6H3
InChIKeyXGXYSXOHPIFRNP-UHFFFAOYSA-N
MW666.84 g/mol
LogP7.11
Rot. Bonds6

About tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 155777379) has the molecular formula C38H42N4O5S and a molecular weight of 666.84 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID155777379
Molecular FormulaC38H42N4O5S
Molecular Weight666.84 g/mol
Exact Mass666.29
IUPAC Nametert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(C2=CC=CC(C)(S(=O)(=O)n3ccc4cc(-c5ccc(C6CCN(C(=O)OC(C)(C)C)C6)cc5)cnc43)C2)cc1
InChIInChI=1S/C38H42N4O5S/c1-37(2,3)47-36(44)41-20-17-32(25-41)27-9-11-28(12-10-27)33-22-30-18-21-42(34(30)39-24-33)48(45,46)38(4)19-7-8-31(23-38)26-13-15-29(16-14-26)35(43)40(5)6/h7-16,18-19,21-22,24,32H,17,20,23,25H2,1-6H3
InChIKeyXGXYSXOHPIFRNP-UHFFFAOYSA-N
XLogP7.11
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate (CID 155777379) is tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate is CN(C)C(=O)c1ccc(C2=CC=CC(C)(S(=O)(=O)n3ccc4cc(-c5ccc(C6CCN(C(=O)OC(C)(C)C)C6)cc5)cnc43)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is XGXYSXOHPIFRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O5S/c1-37(2,3)47-36(44)41-20-17-32(25-41)27-9-11-28(12-10-27)33-22-30-18-21-42(34(30)39-24-33)48(45,46)38(4)19-7-8-31(23-38)26-13-15-29(16-14-26)35(43)40(5)6/h7-16,18-19,21-22,24,32H,17,20,23,25H2,1-6H3.
What are the key properties of tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 666.84 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-[5-[4-(dimethylcarbamoyl)phenyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155777379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).