tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C32H34N6O5S — CID 171614859

IUPACtert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(CCO)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C32H34N6O5S/c1-20-5-8-26(9-6-20)44(41,42)38-23(11-12-39)14-27-29(22(15-33)17-35-30(27)38)21-7-10-28(34-16-21)36-18-24-13-25(19-36)37(24)31(40)43-32(2,3)4/h5-10,14,16-17,24-25,39H,11-13,18-19H2,1-4H3
InChIKeyALOXTWQMGXJGLB-UHFFFAOYSA-N
MW614.73 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614859) has the molecular formula C32H34N6O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID171614859
Molecular FormulaC32H34N6O5S
Molecular Weight614.73 g/mol
Exact Mass614.23
IUPAC Nametert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(CCO)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C32H34N6O5S/c1-20-5-8-26(9-6-20)44(41,42)38-23(11-12-39)14-27-29(22(15-33)17-35-30(27)38)21-7-10-28(34-16-21)36-18-24-13-25(19-36)37(24)31(40)43-32(2,3)4/h5-10,14,16-17,24-25,39H,11-13,18-19H2,1-4H3
InChIKeyALOXTWQMGXJGLB-UHFFFAOYSA-N
XLogP4.25
TPSA141.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[3-cyano-5-[4-[(3S,4R)-3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
CID 168138273
4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614760
4-[6-[6-[(5-Fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614788
Tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 171614790
4-[6-[6-[(5-Fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylbut-1-ynyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614796
2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614826
tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 171614847
Tert-butyl 3-[5-[5-cyano-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 171614872
2-(2-Fluoroethyl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614877
Tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 171614937
4-[6-[6-[(5-Fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylbutyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614985
4-(9-Benzenesulfonyl-6-cyano-9H-dipyrido[2,3-b;4',3'-d]pyrrol-5-ylmethyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 67201862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614859) is tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is Cc1ccc(S(=O)(=O)n2c(CCO)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1.
What is the InChIKey of tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is ALOXTWQMGXJGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5S/c1-20-5-8-26(9-6-20)44(41,42)38-23(11-12-39)14-27-29(22(15-33)17-35-30(27)38)21-7-10-28(34-16-21)36-18-24-13-25(19-36)37(24)31(40)43-32(2,3)4/h5-10,14,16-17,24-25,39H,11-13,18-19H2,1-4H3.
What are the key properties of tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 614.73 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[5-cyano-2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).