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

C31H31BrN4O5S — CID 90020796

IUPACtert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(Br)cnc3[nH]cc(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c(C#N)c4)c23)cc1
InChIInChI=1S/C31H31BrN4O5S/c1-19-5-8-23(9-6-19)42(38,39)28-25(32)18-35-29-27(28)24(17-34-29)20-7-10-26(21(15-20)16-33)40-22-11-13-36(14-12-22)30(37)41-31(2,3)4/h5-10,15,17-18,22H,11-14H2,1-4H3,(H,34,35)
InChIKeyWHDZFVYUZVLYTQ-UHFFFAOYSA-N
MW651.58 g/mol
LogP6.78
Rot. Bonds5

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

tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate (PubChem CID 90020796) has the molecular formula C31H31BrN4O5S and a molecular weight of 651.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate
PubChem CID90020796
Molecular FormulaC31H31BrN4O5S
Molecular Weight651.58 g/mol
Exact Mass650.12
IUPAC Nametert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(Br)cnc3[nH]cc(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c(C#N)c4)c23)cc1
InChIInChI=1S/C31H31BrN4O5S/c1-19-5-8-23(9-6-19)42(38,39)28-25(32)18-35-29-27(28)24(17-34-29)20-7-10-26(21(15-20)16-33)40-22-11-13-36(14-12-22)30(37)41-31(2,3)4/h5-10,15,17-18,22H,11-14H2,1-4H3,(H,34,35)
InChIKeyWHDZFVYUZVLYTQ-UHFFFAOYSA-N
XLogP6.78
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate (CID 90020796) is tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)c2c(Br)cnc3[nH]cc(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c(C#N)c4)c23)cc1.
What is the InChIKey of tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
The InChIKey is WHDZFVYUZVLYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O5S/c1-19-5-8-23(9-6-19)42(38,39)28-25(32)18-35-29-27(28)24(17-34-29)20-7-10-26(21(15-20)16-33)40-22-11-13-36(14-12-22)30(37)41-31(2,3)4/h5-10,15,17-18,22H,11-14H2,1-4H3,(H,34,35).
What are the key properties of tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate has a molecular weight of 651.58 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 90020796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).