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

C38H40N4O5S — CID 159384084

IUPACtert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)C5)cc4)cc23)cc1
InChIInChI=1S/C38H40N4O5S/c1-38(2,3)47-37(44)41-20-19-31(23-41)27-11-13-28(14-12-27)32-21-33-34(29-15-17-30(18-16-29)36(43)40(4)5)24-42(35(33)39-22-32)48(45,46)25-26-9-7-6-8-10-26/h6-18,21-22,24,31H,19-20,23,25H2,1-5H3
InChIKeyLLGWADFIRZLMLZ-UHFFFAOYSA-N
MW664.83 g/mol
LogP7.17
Rot. Bonds7

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

tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 159384084) has the molecular formula C38H40N4O5S and a molecular weight of 664.83 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID159384084
Molecular FormulaC38H40N4O5S
Molecular Weight664.83 g/mol
Exact Mass664.27
IUPAC Nametert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)C5)cc4)cc23)cc1
InChIInChI=1S/C38H40N4O5S/c1-38(2,3)47-37(44)41-20-19-31(23-41)27-11-13-28(14-12-27)32-21-33-34(29-15-17-30(18-16-29)36(43)40(4)5)24-42(35(33)39-22-32)48(45,46)25-26-9-7-6-8-10-26/h6-18,21-22,24,31H,19-20,23,25H2,1-5H3
InChIKeyLLGWADFIRZLMLZ-UHFFFAOYSA-N
XLogP7.17
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate (CID 159384084) is tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate is CN(C)C(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)C5)cc4)cc23)cc1.
What is the InChIKey of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is LLGWADFIRZLMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O5S/c1-38(2,3)47-37(44)41-20-19-31(23-41)27-11-13-28(14-12-27)32-21-33-34(29-15-17-30(18-16-29)36(43)40(4)5)24-42(35(33)39-22-32)48(45,46)25-26-9-7-6-8-10-26/h6-18,21-22,24,31H,19-20,23,25H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 664.83 g/mol, XLogP of 7.17, 7 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-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159384084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).