methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C32H32N6O6S — CID 171614871

IUPACmethyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3)c(C#N)cnc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H32N6O6S/c1-19-6-9-24(10-7-19)45(41,42)38-26(30(39)43-5)13-25-28(21(14-33)16-35-29(25)38)20-8-11-27(34-15-20)36-17-22-12-23(18-36)37(22)31(40)44-32(2,3)4/h6-11,13,15-16,22-23H,12,17-18H2,1-5H3
InChIKeyKFDFPGHAYFJOAN-UHFFFAOYSA-N
MW628.71 g/mol
LogP4.50
Rot. Bonds5

About methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 171614871) has the molecular formula C32H32N6O6S and a molecular weight of 628.71 g/mol. Its IUPAC name is methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID171614871
Molecular FormulaC32H32N6O6S
Molecular Weight628.71 g/mol
Exact Mass628.21
IUPAC Namemethyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3)c(C#N)cnc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H32N6O6S/c1-19-6-9-24(10-7-19)45(41,42)38-26(30(39)43-5)13-25-28(21(14-33)16-35-29(25)38)20-8-11-27(34-15-20)36-17-22-12-23(18-36)37(22)31(40)44-32(2,3)4/h6-11,13,15-16,22-23H,12,17-18H2,1-5H3
InChIKeyKFDFPGHAYFJOAN-UHFFFAOYSA-N
XLogP4.50
TPSA147.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate
CID 59362368
Methyl 6-[1-(benzenesulfonyl)-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
CID 137355710
Methyl 5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 156197816
4-[6-[6-[(5-Fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(5-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614784
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
Methyl 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylate
CID 129186688
Tert-butyl 2-(methylcarbamoyl)-6-[[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]methyl]pyridine-4-carboxylate
CID 138706694
Methyl 1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 156197726
Methyl 1-(4-methylphenyl)sulfonyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 156197908
Methyl 1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 156198026
methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate
CID 161877840
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 171614871) is methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2c(-c3ccc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3)c(C#N)cnc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KFDFPGHAYFJOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O6S/c1-19-6-9-24(10-7-19)45(41,42)38-26(30(39)43-5)13-25-28(21(14-33)16-35-29(25)38)20-8-11-27(34-15-20)36-17-22-12-23(18-36)37(22)31(40)44-32(2,3)4/h6-11,13,15-16,22-23H,12,17-18H2,1-5H3.
What are the key properties of methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 628.71 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-1-(4-methylphenyl)sulfonyl-4-[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 171614871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).